Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

A reactive force field molecular dynamics study on the inception mechanism of titanium tetraisopropoxide (TTIP) conversion to titanium clusters

(2022) Dingyu Hou et al.   CHEMICAL ENGINEERING SCIENCE

Molecular dynamics simulation: A new way to understand the functionality of the endothelial glycocalyx

(2022) Xi Zhuo Jiang et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Completely Computational Model Setup for Spectroscopic Techniques: The Ab Initio Molecular Dynamics Indirect Hard Modeling Approach

(2022) Justus Wöhl et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring Complex Reaction Networks Using Neural Network-Based Molecular Dynamics Simulation

(2022) Qingzhao Chu et al.   Journal of Physical Chemistry Letters

Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field: Recent advances and future directions

(2022) Seba AlAreeqi et al.   CARBON

Atomic insights into mechanisms of carbon coating on titania nanoparticle during flame synthesis

(2022) Dingyu Hou et al.   CARBON

Synthesis of Metal Oxide Nanoparticles in Flame Sprays: Review on Process Technology, Modeling, and Diagnostics

(2021) Florian Meierhofer et al.   ENERGY & FUELS

TorchMD: A Deep Learning Framework for Molecular Simulations

(2021) Stefan Doerr et al.   Journal of Chemical Theory and Computation

Impact of three-body interactions in a ReaxFF force field for Ni and Cr transition metals and their alloys on the prediction of thermal and mechanical properties

(2021) Yun Kyung Shin et al.   COMPUTATIONAL MATERIALS SCIENCE

ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion

(2021) Xiaoxia Li et al.   ENERGY & FUELS

π-Diradical Aromatic Soot Precursors in Flames

(2021) Jacob W. Martin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A unified lattice Boltzmann model and application to multiphase flows

(2021) Kai H. Luo et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Understanding the Role of Endothelial Glycocalyx in Mechanotransduction via Computational Simulation: A Mini Review

(2021) Xi Zhuo Jiang et al.   Frontiers in Cell and Developmental Biology

Mechanisms for kerogen wettability transition from water-wet to CO2-wet: Implications for CO2 sequestration

(2021) Juan Zhou et al.   CHEMICAL ENGINEERING JOURNAL

Atomic-level insights into transition mechanism of dominant mixing modes of multi-component fuel droplets: From evaporation to diffusion

(2021) Yifei Gong et al.   FUEL

Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation

(2021) Han Liu et al.   COMBUSTION AND FLAME

Performance and Cost Assessment of Machine Learning Interatomic Potentials

(2020) Yunxing Zuo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reaction Mechanism of the Aluminum Nanoparticle: Physicochemical Reaction and Heat/Mass Transfer

(2020) Qingzhao Chu et al.   Journal of Physical Chemistry C

Atomistic insight into the microexplosion-accelerated oxidation process of molten aluminum nanoparticles

(2020) Gang Li et al.   COMBUSTION AND FLAME

Insights into recovery of multi-component shale gas by CO2 injection: A molecular perspective

(2020) Juan Zhou et al.   FUEL

Development of a Reactive Force Field for Simulations on the Catalytic Conversion of C/H/O Molecules on Cu-Metal and Cu-Oxide Surfaces and Application to Cu/CuO-Based Chemical Looping

(2020) Wenbo Zhu et al.   Journal of Physical Chemistry C

Mn Ion Dissolution Mechanism for Lithium-Ion Battery with LiMn2O4 Cathode: In Situ Ultraviolet–Visible Spectroscopy and Ab Initio Molecular Dynamics Simulations

(2020) Ge Zhou et al.   Journal of Physical Chemistry Letters

Simultaneous Single-Shot Two-Dimensional Imaging of Nanoparticles and Radicals in Turbulent Reactive Flows

(2020) Yihua Ren et al.   Physical Review Applied

Computational modelling of solid oxide fuel cells

(2020) Julia Savioli et al.   Current Opinion in Electrochemistry

Building Confidence in Simulation: Applications of EasyVVUQ

(2020) David W. Wright et al.   Advanced Theory and Simulations

Size-derived reaction mechanism of core-shell aluminum nanoparticle

(2020) Qingzhao Chu et al.   APPLIED PHYSICS LETTERS

Reactive localized π-radicals on rim-based pentagonal rings: Properties and concentration in flames

(2020) Angiras Menon et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Kinetics for the hydrolysis of Ti(OC3H7)4: A molecular dynamics simulation study

(2020) Jili Wei et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Atomic insights into the sintering process of polycyclic aromatic hydrocarbon clusters

(2020) Dingyu Hou et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Reactive and electron force field molecular dynamics simulations of electric field assisted ethanol oxidation reactions

(2020) Xi Zhuo Jiang et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

A molecular dynamics study on oxidation of aluminum hydride (AlH3)/hydroxyl-terminated polybutadiene (HTPB) solid fuel

(2020) Muye Feng et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Boosting the Optimization of Lithium Metal Batteries by Molecular Dynamics Simulations: A Perspective

(2020) Yawen Sun et al.   Advanced Energy Materials

Structure and Dynamics of Aqueous Electrolytes Confined in 2D-TiO2/Ti3C2T2 MXene Heterostructures

(2020) Karthik Ganeshan et al.   ACS Applied Materials & Interfaces

Amorphous-to-Crystalline Transition during Sintering of Nascent TiO2 Nanoparticles in Gas-Phase Synthesis: A Molecular Dynamics Study

(2020) Yihua Ren et al.   Journal of Physical Chemistry C

Study of pore-scale coke combustion in porous media using lattice Boltzmann method

(2020) Timan Lei et al.   COMBUSTION AND FLAME

Phase transitions of multi-component fuel droplets under sub- and supercritical conditions

(2020) Yifei Gong et al.   FUEL

Molecular dynamics simulation on heat transport through solid-liquid interface during argon droplet evaporation on heated substrates

(2019) Jiajia Yu et al.   LANGMUIR

Droplet Coalescence is Initiated by Thermal Motion

(2019) Sreehari Perumanath et al.   PHYSICAL REVIEW LETTERS

Development of the ReaxFF Methodology for Electrolyte–Water Systems

(2019) Mark V. Fedkin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ignition and combustion of nano-sized aluminum particles: A reactive molecular dynamics study

(2019) Pingan Liu et al.   COMBUSTION AND FLAME

Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?

(2019) Alejandro A. Franco et al.   CHEMICAL REVIEWS

Atomistic Origin of the Complex Morphological Evolution of Aluminum Nanoparticles during Oxidation: A Chain-like Oxide Nucleation and Growth Mechanism

(2019) Xingfan Zhang et al.   ACS Nano

Effects of Moisture and Salinity on Methane Adsorption in Kerogen: A Molecular Simulation Study

(2019) Juan Zhou et al.   ENERGY & FUELS

Comparison of RP-3 Pyrolysis Reactions between Surrogates and 45-Component Model by ReaxFF Molecular Dynamics Simulations

(2019) Pei Zhao et al.   ENERGY & FUELS

Energy transfer in intermolecular collisions of polycyclic aromatic hydrocarbons with bath gases He and Ar

(2019) Hongmiao Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of Moisture Contents on Shale Gas Recovery and CO2 Sequestration

(2019) Juan Zhou et al.   LANGMUIR

Regimes of Head-On Collisions of Equal-Sized Binary Droplets

(2019) Yi Ran Zhang et al.   LANGMUIR

Membrane Deformation of Endothelial Surface Layer Interspersed with Syndecan-4: A Molecular Dynamics Study

(2019) Xi Zhuo Jiang et al.   ANNALS OF BIOMEDICAL ENGINEERING

ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals

(2019) H. S. Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Fundamental Study on Mechanisms of Thermal Decomposition and Oxidation of Aluminum Hydride

(2019) Muye Feng et al.   Journal of Physical Chemistry C

Soot formation in laminar counterflow flames

(2019) Yu Wang et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Principal mode of Syndecan‐4 mechanotransduction for the endothelial glycocalyx is a scissor‐like dimer motion

(2019) Xi Zhuo Jiang et al.   Acta Physiologica

Mechanism and effect of thermal degradation on electrolyte ionic diffusivity in Li-ion batteries: A molecular dynamics study

(2019) Tianhan Gao et al.   ELECTROCHIMICA ACTA

Reaction Mechanisms in Pyrolysis of Hardwood, Softwood, and Kraft Lignin Revealed by ReaxFF MD Simulations

(2019) Tingting Zhang et al.   ENERGY & FUELS

Initiation mechanisms of enhanced pyrolysis and oxidation of JP-10 (exo-tetrahydrodicyclopentadiene) on functionalized graphene sheets: Insights from ReaxFF molecular dynamics simulations

(2019) Muye Feng et al.   FUEL

ReaxFF Parameter Optimization with Monte-Carlo and Evolutionary Algorithms: Guidelines and Insights

(2019) Ganna Shchygol et al.   Journal of Chemical Theory and Computation

ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature

(2019) Nabankur Dasgupta et al.   COMPUTATIONAL MATERIALS SCIENCE

Effect of organic type and moisture on CO 2 /CH 4 competitive adsorption in kerogen with implications for CO 2 sequestration and enhanced CH 4 recovery

(2018) Liang Huang et al.   APPLIED ENERGY

Formation of Multilayer Graphene Domains with Strong Sulfur-Carbon Interaction and Enhanced Sulfur Reduction Zones for Lithium-Sulfur Battery Cathodes

(2018) Saul Perez Beltran et al.   ChemSusChem

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics

(2018) Han Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Large-scale molecular dynamics simulation of flow under complex structure of endothelial glycocalyx

(2018) Xi Zhuo Jiang et al.   COMPUTERS & FLUIDS

Initial reactivity differences between a 3-component surrogate model and a 24-component model for RP-1 fuel pyrolysis evaluated by ReaxFF MD

(2018) Song Han et al.   FUEL

Molecular simulation of adsorption behaviors of methane, carbon dioxide and their mixtures on kerogen: Effect of kerogen maturity and moisture content

(2018) Liang Huang et al.   FUEL

Investigation of ethanol oxidation over aluminum nanoparticle using ReaxFF molecular dynamics simulation

(2018) Yi Ran Zhang et al.   FUEL

Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics

(2018) Mingjie Gao et al.   FUEL PROCESSING TECHNOLOGY

Study of pyrolysis of brown coal and gasification of coal-water slurry using the ReaxFF reactive force field

(2018) Zhijun Zhou et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations

(2018) Malte Döntgen et al.   Journal of Chemical Information and Modeling

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

Thermal Decomposition Mechanism of CL-20 at Different Temperatures by ReaxFF Reactive Molecular Dynamics Simulations

(2018) Fuping Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase

(2018) Weiwei Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study

(2018) Samuel Bertolini et al.   Journal of Physical Chemistry C

Moving Contact Lines: Linking Molecular Dynamics and Continuum-Scale Modeling

(2018) Edward R. Smith et al.   LANGMUIR

Oligosaccharide model of the vascular endothelial glycocalyx in physiological flow

(2018) Maria Pikoula et al.   Microfluidics and Nanofluidics

Molecular dynamic simulation for thermal decomposition of RDX with nano-AlH3 particles

(2018) Cui-Fang Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polar curved polycyclic aromatic hydrocarbons in soot formation

(2018) Jacob W. Martin et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

A reactive molecular dynamics simulation study of methane oxidation assisted by platinum/graphene-based catalysts

(2018) Muye Feng et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Trace metal assisted polycyclic aromatic hydrocarbons fragmentation, growth and soot nucleation

(2018) Qian Mao et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Single-shot two-dimensional measurement of nanoparticles in turbulent jet-diffusion flames using phase-selective laser-induced breakdown spectroscopy

(2018) Yihua Ren et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Kinetic analysis of homogeneous droplet nucleation using large-scale molecular dynamics simulations

(2018) Sho Ayuba et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of density on the thermal decomposition mechanism of ε-CL-20: a ReaxFF reactive molecular dynamics simulation study

(2018) Fuping Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamics of triple-flames in ignition of turbulent dual fuel mixture: A direct numerical simulation study

(2018) Tai Jin et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Mesoscopic simulation of nonequilibrium detonation with discrete Boltzmann method

(2018) Chuandong Lin et al.   COMBUSTION AND FLAME

Pyrolysis of binary fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study

(2018) Chowdhury Ashraf et al.   FUEL

The quantum mechanics-based polarizable force field for water simulations

(2018) Saber Naserifar et al.   JOURNAL OF CHEMICAL PHYSICS

Dimerization of Polycyclic Aromatic Hydrocarbon Molecules and Radicals under Flame Conditions

(2018) Qian Mao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a ReaxFF Reactive Force Field for Interstitial Oxygen in Germanium and Its Application to GeO2/Ge Interfaces

(2018) Nadire Nayir et al.   Journal of Physical Chemistry C

Ignition and Oxidation of Core–Shell Al/Al2O3 Nanoparticles in an Oxygen Atmosphere: Insights from Molecular Dynamics Simulation

(2018) Qingzhao Chu et al.   Journal of Physical Chemistry C

A molecular dynamics study of fuel droplet evaporation in sub- and supercritical conditions

(2018) Guowei Xiao et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Study on soot nucleation and growth from PAHs and some reactive species at flame temperatures by ReaxFF molecular dynamics

(2018) Hongliang Yuan et al.   CHEMICAL ENGINEERING SCIENCE

Molecular Simulation of the Catalytic Cracking of Hexadecane on ZSM-5 Catalysts Based on Reactive Force Field (ReaxFF)

(2017) Zhuojun Chen et al.   ENERGY & FUELS

Investigation of Overall Pyrolysis Stages for Liulin Bituminous Coal by Large-Scale ReaxFF Molecular Dynamics

(2017) Mo Zheng et al.   ENERGY & FUELS

Molecular simulation of adsorption and thermodynamic properties on type II kerogen: Influence of maturity and moisture content

(2017) Tianyi Zhao et al.   FUEL

Molecular dynamics simulations of Zhundong coal pyrolysis using reactive force field

(2017) Dikun Hong et al.   FUEL

Reactive Molecular Dynamics Simulations of Biomass Pyrolysis and Combustion under Various Oxidative and Humidity Environments

(2017) Chao Chen et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons

(2017) Qian Mao et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations

(2017) Leif C. Kröger et al.   Journal of Chemical Theory and Computation

Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs

(2017) Matthew Harger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion

(2017) Weiwei Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations

(2017) Victor Ponce et al.   Journal of Physical Chemistry C

Thermodynamic Simulation of the RDX–Aluminum Interface Using ReaxFF Molecular Dynamics

(2017) Ning Wang et al.   Journal of Physical Chemistry C

Initial Decay Mechanism of the Heated CL-20/HMX Cocrystal: A Case of the Cocrystal Mediating the Thermal Stability of the Two Pure Components

(2017) Xianggui Xue et al.   Journal of Physical Chemistry C

Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field

(2017) Kang-Seop Yun et al.   Journal of Physical Chemistry Letters

ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2)

(2017) Alireza Ostadhossein et al.   Journal of Physical Chemistry Letters

Large-scale molecular dynamics simulation of coupled dynamics of flow and glycocalyx: towards understanding atomic events on an endothelial cell surface

(2017) Xi Zhuo Jiang et al.   Journal of the Royal Society Interface

Initial Reactivity of Linkages and Monomer Rings in Lignin Pyrolysis Revealed by ReaxFF Molecular Dynamics

(2017) Tingting Zhang et al.   LANGMUIR

Investigation of model scale effects on coal pyrolysis using ReaxFF MD simulation

(2017) Mo Zheng et al.   MOLECULAR SIMULATION

Molecular systems with open boundaries: Theory and simulation

(2017) Luigi Delle Site et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene

(2017) Alexander M. Mebel et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Oxygen driven soot formation

(2017) P. Elvati et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Radical–radical reactions, pyrene nucleation, and incipient soot formation in combustion

(2017) K. Olof Johansson et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Investigation of methane oxidation by palladium-based catalyst via ReaxFF Molecular Dynamics simulation

(2017) Qian Mao et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

From theoretical reaction dynamics to chemical modeling of combustion

(2017) Stephen J. Klippenstein   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Advances in modeling and simulation of Li–air batteries

(2017) Peng Tan et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Hydrocarbons Recovery From Model-Kerogen Nanopores

(2017) Khoa Bui et al.   SPE JOURNAL

Potential water resource impacts of hydraulic fracturing from unconventional oil production in the Bakken shale

(2017) Namita Shrestha et al.   WATER RESEARCH

Chemical composition and formation mechanisms in the cathode-electrolyte interface layer of lithium manganese oxide batteries from reactive force field (ReaxFF) based molecular dynamics

(2017) Sahithya Reddivari et al.   Frontiers in Energy

Atomistic-Scale Simulations of Defect Formation in Graphene under Noble Gas Ion Irradiation

(2016) Kichul Yoon et al.   ACS Nano

An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO 2

(2016) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFF Molecular Dynamics Simulations

(2016) Tingting Zhang et al.   ENERGY & FUELS

Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics

(2016) Mo Zheng et al.   FUEL

Development of a ReaxFF Reactive Force Field for the Pt–Ni Alloy Catalyst

(2016) Yun Kyung Shin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling

(2016) Alireza Ostadhossein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atomistic Adsorption of Oxygen and Hydrogen on Platinum Catalysts by Hybrid Grand Canonical Monte Carlo/Reactive Molecular Dynamics

(2016) Lili Gai et al.   Journal of Physical Chemistry C

Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics

(2016) Narendra Kumar et al.   Journal of Physical Chemistry C

Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations

(2016) Sungwook Hong et al.   Journal of Physical Chemistry C

Performance and degradation of Proton Exchange Membrane Fuel Cells: State of the art in modeling from atomistic to system scale

(2016) T. Jahnke et al.   JOURNAL OF POWER SOURCES

Development of the ReaxFFCBN reactive force field for the improved design of liquid CBN hydrogen storage materials

(2016) Sung Jin Pai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study

(2016) Md Mahbubul Islam et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Flame aerosol synthesis of nanostructured materials and functional devices: Processing, modeling, and diagnostics

(2016) Shuiqing Li et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Lattice Boltzmann methods for multiphase flow and phase-change heat transfer

(2016) Q. Li et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Methane Activation at the Pd/CeO2 Interface

(2016) Thomas P. Senftle et al.   ACS Catalysis

Bounce regime of droplet collisions: A molecular dynamics study

(2016) Yi Ran Zhang et al.   Journal of Computational Science

A microscopic characterization of wettability in shale kerogen with varying maturity levels

(2016) Yinan Hu et al.   Journal of Natural Gas Science and Engineering

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

Effect of Chain Length and Pore Accessibility on Alkane Adsorption in Kerogen

(2015) Kerstin Falk et al.   ENERGY & FUELS

Lattice Boltzmann modeling of boiling heat transfer: The boiling curve and the effects of wettability

(2015) Q. Li et al.   INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER

Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds

(2015) Kristof M. Bal et al.   Journal of Chemical Theory and Computation

Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES): Part 2: Transferability of ReaxFF Models to C–H–N–O Energetic Materials

(2015) Betsy M. Rice et al.   Journal of Chemical Theory and Computation

Efficient global optimization of reactive force-field parameters

(2015) Mark Dittner et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

(2015) A.P. Thompson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Systematic Study of the Reaction Kinetics for HMX

(2015) Yao Long et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

(2015) Sriram Goverapet Srinivasan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Simulations about Adsorption and Displacement of Methane in Carbon Nanochannels

(2015) HengAn Wu et al.   Journal of Physical Chemistry C

Sintering-Induced Phase Transformation of Nanoparticles: A Molecular Dynamics Study

(2015) Qian Mao et al.   Journal of Physical Chemistry C

Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field

(2015) Sungwook Hong et al.   Journal of Physical Chemistry C

Molecular Dynamics Simulation of Sintering Dynamics of Many TiO $$_{2}$$ 2 Nanoparticles

(2015) Qian Mao et al.   JOURNAL OF STATISTICAL PHYSICS

Structure and Dynamics of Coarse-Grained Ionomer Melts in an External Electric Field

(2015) Christina L. Ting et al.   MACROMOLECULES

Scaling of Lennard-Jones liquid elastic moduli, viscoelasticity and other properties along fluid-solid coexistence

(2015) D. M. Heyes et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Reactive simulation of the chemistry behind the condensed-phase ignition of RDX from hot spots

(2015) Kaushik L. Joshi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

(2015) Md Mahbubul Islam et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Perspectives on external electric fields in molecular simulation: progress, prospects and challenges

(2015) Niall J. English et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF

(2015) Alireza Ostadhossein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A review of methods for the calculation of solution free energies and the modelling of systems in solution

(2015) R. E. Skyner et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

“Third-Body” collision efficiencies for combustion modeling: Hydrocarbons in atomic and diatomic baths

(2015) Ahren W. Jasper et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors

(2015) Umedjon Khalilov et al.   Nature Communications

Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr2O3 Catalyst

(2015) Yun Kyung Shin et al.   ACS Catalysis

Li-ion conductivity in Li9S3N

(2015) Lincoln J. Miara et al.   Journal of Materials Chemistry A

Self-Enhanced Catalytic Activities of Functionalized Graphene Sheets in the Combustion of Nitromethane: Molecular Dynamic Simulations by Molecular Reactive Force Field

(2014) Chaoyang Zhang et al.   ACS Applied Materials & Interfaces

Interactions of plasma species on nickel catalysts: A reactive molecular dynamics study on the influence of temperature and surface structure

(2014) W. Somers et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Nanoscale Fluid Mechanics and Energy Conversion

(2014) Xi Chen et al.   Applied Mechanics Reviews

Structure and Response to Flow of the Glycocalyx Layer

(2014) Eduardo R. Cruz-Chu et al.   BIOPHYSICAL JOURNAL

Phase change of polycyclic aromatic hydrocarbon clusters by mass addition

(2014) Dongping Chen et al.   CARBON

ReaxFF Study of the Oxidation of Softwood Lignin in View of Carbon Fiber Production

(2014) Ariana Beste   ENERGY & FUELS

Molecular dynamic simulation of spontaneous combustion and pyrolysis of brown coal using ReaxFF

(2014) Sanjukta Bhoi et al.   FUEL

Preliminary understanding of initial reaction process for subbituminous coal pyrolysis with molecular dynamics simulation

(2014) Jin-Hui Zhan et al.   FUEL

Coarse-Grained and Atomistic MD Simulations of RNA and DNA Folding

(2014) Jessica D. Leuchter et al.   ISRAEL JOURNAL OF CHEMISTRY

Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field

(2014) Fidel Castro-Marcano et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Molecular dynamics analysis on wetting and interfacial properties of water-alcohol mixture droplets on a solid surface

(2014) D. Surblys et al.   JOURNAL OF CHEMICAL PHYSICS

General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide

(2014) Andres Jaramillo-Botero et al.   Journal of Chemical Theory and Computation

PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs

(2014) S.B. Kylasa et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Reaction analysis and visualization of ReaxFF molecular dynamics simulations

(2014) Jian Liu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

ReaxFF Study of the Oxidation of Lignin Model Compounds for the Most Common Linkages in Softwood in View of Carbon Fiber Production

(2014) Ariana Beste   JOURNAL OF PHYSICAL CHEMISTRY A

On Electrolyte-Dependent Formation of Solid Electrolyte Interphase Film in Lithium-Ion Batteries: Strong Sensitivity to Small Structural Difference of Electrolyte Molecules

(2014) Norio Takenaka et al.   Journal of Physical Chemistry C

ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell

(2014) Boris V. Merinov et al.   Journal of Physical Chemistry Letters

ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries

(2014) Md Mahbubul Islam et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Revealing chemical reactions of coal pyrolysis with GPU-enabled ReaxFF molecular dynamics and cheminformatics analysis

(2014) Xiaoxia Li et al.   MOLECULAR SIMULATION

Influence of Contact-Line Curvature on the Evaporation of Nanodroplets from Solid Substrates

(2014) Jianguo Zhang et al.   PHYSICAL REVIEW LETTERS

Binary droplet collision simulations by a multiphase cascaded lattice Boltzmann method

(2014) Daniel Lycett-Brown et al.   PHYSICS OF FLUIDS

Predictive a priori pressure-dependent kinetics

(2014) Ahren W. Jasper et al.   SCIENCE

Reactive Potentials for Advanced Atomistic Simulations

(2013) Tao Liang et al.   Annual Review of Materials Research

Size-dependent melting of polycyclic aromatic hydrocarbon nano-clusters: A molecular dynamics study

(2013) Dongping Chen et al.   CARBON

Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential

(2013) Thomas P. Senftle et al.   CATALYSIS COMMUNICATIONS

Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics

(2013) Mo Zheng et al.   ENERGY & FUELS

Pyrolysis of Liulin Coal Simulated by GPU-Based ReaxFF MD with Cheminformatics Analysis

(2013) Mo Zheng et al.   ENERGY & FUELS

Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation

(2013) Liangliang Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a ReaxFF potential for Pd/O and application to palladium oxide formation

(2013) Thomas P. Senftle et al.   JOURNAL OF CHEMICAL PHYSICS

A steady-state non-equilibrium molecular dynamics approach for the study of evaporation processes

(2013) Jianguo Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Reconsidering Dispersion Potentials: Reduced Cutoffs in Mesh-Based Ewald Solvers Can Be Faster Than Truncation

(2013) Rolf E. Isele-Holder et al.   Journal of Chemical Theory and Computation

Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations

(2013) Joseph E. Basconi et al.   Journal of Chemical Theory and Computation

Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics

(2013) Mo Zheng et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

A Reactive Molecular Dynamics Study of n-Heptane Pyrolysis at High Temperature

(2013) Junxia Ding et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations

(2013) Naomi Rom et al.   Journal of Physical Chemistry C

Thermochemical Behavior of Nickel-Coated Nanoaluminum Particles

(2013) Dilip S. Sundaram et al.   Journal of Physical Chemistry C

Error bars

(2013) Martin Krzywinski et al.   NATURE METHODS

Computing vibrational spectra from ab initio molecular dynamics

(2013) Martin Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insights into Changes in Voltage and Structure of Li2FeSiO4 Polymorphs for Lithium-Ion Batteries

(2012) C. Eames et al.   CHEMISTRY OF MATERIALS

Molecular Simulation Studies of CO2 Adsorption by Carbon Model Compounds for Carbon Capture and Sequestration Applications

(2012) Yangyang Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Investigation of Complex Iron Surface Catalytic Chemistry Using the ReaxFF Reactive Force Field Method

(2012) Chenyu Zou et al.   JOM

Effect of size-dependent grain structures on the dynamics of nanoparticle coalescence

(2012) Yiyang Zhang et al.   JOURNAL OF APPLIED PHYSICS

Optimization of the OPLS-AA Force Field for Long Hydrocarbons

(2012) Shirley W. I. Siu et al.   Journal of Chemical Theory and Computation

Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF

(2012) Dmitry Bedrov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solid–Electrolyte Interphase Formation and Electrolyte Reduction at Li-Ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics

(2012) P. Ganesh et al.   Journal of Physical Chemistry C

Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field

(2012) Chen Bai et al.   Journal of Physical Chemistry C

Enhanced Thermal Decomposition of Nitromethane on Functionalized Graphene Sheets: Ab Initio Molecular Dynamics Simulations

(2012) Li-Min Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics

(2012) Hegoi Manzano et al.   LANGMUIR

Computational aspects of many-body potentials

(2012) Steven J. Plimpton et al.   MRS BULLETIN

Uncertainty Quantification in MD Simulations. Part I: Forward Propagation

(2012) F. Rizzi et al.   MULTISCALE MODELING & SIMULATION

Modern battery electrolytes: Ion–ion interactions in Li+/Na+ conductors from DFT calculations

(2012) Erlendur Jónsson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures

(2012) Tim S. Totton et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion

(2012) Maarten J. Mees et al.   PHYSICAL REVIEW B

Fe2O3 nanoparticle mediated molecular growth and soot inception from the oxidative pyrolysis of 1-methylnaphthalene

(2012) M. Paul Herring et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Combustion chemistry of Ti(OC3H7)4 in premixed flat burner-stabilized H2/O2/Ar flame at 1atm

(2012) A.G. Shmakov et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Large Eddy Simulations of gaseous flames in gas turbine combustion chambers

(2012) L.Y.M. Gicquel et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Trends in bioconversion of lignocellulose: Biofuels, platform chemicals & biorefinery concept

(2012) Vishnu Menon et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Valorization of Biomass: Deriving More Value from Waste

(2012) C. O. Tuck et al.   SCIENCE

Design of Nanomaterial Synthesis by Aerosol Processes

(2012) Beat Buesser et al.   Annual Review of Chemical and Biomolecular Engineering

Torrefaction and co-torrefaction characterization of hemicellulose, cellulose and lignin as well as torrefaction of some basic constituents in biomass

(2011) Wei-Hsin Chen et al.   ENERGY

The molecular representations of coal – A review

(2011) Jonathan P. Mathews et al.   FUEL

Molecular dynamic simulation of aluminum–water reactions using the ReaxFF reactive force field

(2011) Michael F. Russo et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Role of dipole–dipole interaction on enhancing Brownian coagulation of charge-neutral nanoparticles in the free molecular regime

(2011) Yiyang Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics study on evaporation and condensation of n-dodecane at liquid–vapor phase equilibria

(2011) Bing-Yang Cao et al.   JOURNAL OF CHEMICAL PHYSICS

Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF

(2011) Naomi Rom et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Unimolecular Kinetics for CH4+ M ⇄ CH3+ H + M in Eight Baths, M = He, Ne, Ar, Kr, H2, N2, CO, and CH4

(2011) Ahren W. Jasper et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials

(2011) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics

(2011) Si-ping Han et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Sintering Rate and Mechanism of TiO2 Nanoparticles by Molecular Dynamics

(2011) B. Buesser et al.   Journal of Physical Chemistry C

Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study

(2011) Sang-Pil Kim et al.   JOURNAL OF POWER SOURCES

Changing Chirality during Single-Walled Carbon Nanotube Growth: A Reactive Molecular Dynamics/Monte Carlo Study

(2011) Erik C. Neyts et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A reactive force field for lithium–aluminum silicates with applications to eucryptite phases

(2011) Badri Narayanan et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Thermal conductivity of interfacial layers in nanofluids

(2011) Zhi Liang et al.   PHYSICAL REVIEW E

Nanoparticle transport and deposition in boundary layer of stagnation-point premixed flames

(2011) Yiyang Zhang et al.   POWDER TECHNOLOGY

Structures, Mechanisms, and Kinetics of Ammoxidation and Selective Oxidation of Propane Over the M2 Phase of MoVNbTeO Catalysts

(2011) William A. Goddard et al.   TOPICS IN CATALYSIS

Materials challenges toward proton-conducting oxide fuel cells: a critical review

(2010) Emiliana Fabbri et al.   CHEMICAL SOCIETY REVIEWS

Coupling of the model reduction technique with the lattice Boltzmann method for combustion simulations

(2010) Eliodoro Chiavazzo et al.   COMBUSTION AND FLAME

Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane

(2010) Quan-De Wang et al.   COMBUSTION AND FLAME

Recent trends and developments in polymer electrolyte membrane fuel cell modelling

(2010) A.A. Shah et al.   ELECTROCHIMICA ACTA

On the role of built-in electric fields on the ignition of oxide coated nanoaluminum: Ion mobility versus Fickian diffusion

(2010) Brian J. Henz et al.   JOURNAL OF APPLIED PHYSICS

A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic Hydrocarbons

(2010) Tim S. Totton et al.   Journal of Chemical Theory and Computation

Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments

(2010) Andres Jaramillo-Botero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

GPU-accelerated molecular modeling coming of age

(2010) John E. Stone et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion

(2010) Michael R. Weismiller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field

(2010) Amar M. Kamat et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Defects on Thermal Decomposition of HMX via ReaxFF Molecular Dynamics Simulations

(2010) Ting-Ting Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effects of Dipole Moment and Temperature on the Interaction Dynamics of Titania Nanoparticles during Agglomeration

(2010) Wen Yan et al.   Journal of Physical Chemistry C

Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Exploring the Role of PAHs in the Formation of Soot: Pyrene Dimerization

(2010) Hassan Sabbah et al.   Journal of Physical Chemistry Letters

Optimisation of OPLS–UA force-field parameters for protein systems using protein data bank

(2010) Yoshitake Sakae et al.   MOLECULAR SIMULATION

ReaxFF-molecular dynamics simulations of non-oxidative and non-catalyzed thermal decomposition of methane at high temperatures

(2010) Norbert Lümmen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Peri-condensed aromatics with aliphatic chains as key intermediates for the nucleation of aromatic hydrocarbons

(2010) Seung-Hyun Chung et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Petascale direct numerical simulation of turbulent combustion—fundamental insights towards predictive models

(2010) Jacqueline H. Chen   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Formation of nascent soot and other condensed-phase materials in flames

(2010) Hai Wang   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Water transport in polymer electrolyte membrane fuel cells

(2010) Kui Jiao et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Kinetics of elementary reactions in low-temperature autoignition chemistry

(2010) Judit Zádor et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Functionalized Graphene Sheet Colloids for Enhanced Fuel/Propellant Combustion

(2009) Justin L. Sabourin et al.   ACS Nano

Lattice-Boltzmann Method for Complex Flows

(2009) Cyrus K. Aidun et al.   Annual Review of Fluid Mechanics

Membrane-Bending Mechanism of Amphiphysin N-BAR Domains

(2009) Anton Arkhipov et al.   BIOPHYSICAL JOURNAL

Comparison of structure and transport properties of concentrated hard and soft sphere fluids

(2009) Erik Lange et al.   JOURNAL OF CHEMICAL PHYSICS

The dynamics of highly excited electronic systems: Applications of the electron force field

(2009) Julius T. Su et al.   JOURNAL OF CHEMICAL PHYSICS

Parametrization of a reactive force field for aluminum hydride

(2009) J. G. O. Ojwang et al.   JOURNAL OF CHEMICAL PHYSICS

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

(2009) Luzheng Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Collisional Energy Transfer in Unimolecular Reactions: Direct Classical Trajectories for CH4⇄ CH3+ H in Helium

(2009) Ahren W. Jasper et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel

(2009) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field

(2009) Luzheng Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures

(2009) Elodie Salmon et al.   ORGANIC GEOCHEMISTRY

Mechanism study of deformation and mass transfer for binary droplet collisions with particle method

(2009) Zhongguo Sun et al.   PHYSICS OF FLUIDS

Phase Transformations during Sintering of Titania Nanoparticles

(2008) Vishal N. Koparde et al.   ACS Nano

Study for the particle's scale effect on some thermophysical properties of nanofluids by a simplified molecular dynamics method

(2008) Wen-Qiang Lu et al.   ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS

Sintering of titanium dioxide nanoparticles: a comparison between molecular dynamics and phenomenological modeling

(2008) Vishal N. Koparde et al.   JOURNAL OF NANOPARTICLE RESEARCH

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

(2008) Kimberly Chenoweth et al.   Journal of Physical Chemistry C

Water infiltration behaviours in carbon nanotubes under quasi-static and dynamic loading conditions

(2008) Guoxin Cao et al.   MOLECULAR SIMULATION

Nanoscale Fluid Transport: Size and Rate Effects

(2008) Xi Chen et al.   NANO LETTERS

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS

Multilevel summation of electrostatic potentials using graphics processing units

(2008) David J. Hardy et al.   PARALLEL COMPUTING

Heat Transfer at the Nanoscale: Evaporation of Nanodroplets

(2008) Robert Hołyst et al.   PHYSICAL REVIEW LETTERS

Modelling soot formation in a premixed flame using an aromatic-site soot model and an improved oxidation rate

(2008) Matthew S. Celnik et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Mechanism of selectivity in aquaporins and aquaglyceroporins

(2008) J. S. Hub et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Coarse-Grained MD Simulations of Membrane Protein-Bilayer Self-Assembly

(2008) Kathryn A. Scott et al.   STRUCTURE

Structures, Mechanisms, and Kinetics of Selective Ammoxidation and Oxidation of Propane over Multi-metal Oxide Catalysts

(2008) William A. Goddard et al.   TOPICS IN CATALYSIS

A review on gasification of biomass

(2007) V. Kirubakaran et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS