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

Heating-Induced Transformation of Anatase TiO2 Nanorods into Rock-Salt TiO Nanoparticles: Implications for Photocatalytic and Gas-Sensing Applications

(2022) Xiaodan Chen et al.   ACS Applied Nano Materials

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

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

Wafer-Scale Lateral Self-Assembly of Mosaic Ti3C2Tx MXene Monolayer Films

(2021) Mehrnaz Mojtabavi et al.   ACS Nano

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

(2021) Florian Meierhofer et al.   ENERGY & FUELS

Suitable thickness of carbon coating layers for silicon anode

(2021) Chuanlei Qi et al.   CARBON

A perspective on gas-phase synthesis of nanomaterials: Process design, impact and outlook

(2021) Georgios A. Kelesidis et al.   CHEMICAL ENGINEERING JOURNAL

Effects of water on pyridine pyrolysis: A reactive force field molecular dynamics study

(2021) Zhongze Bai et al.   ENERGY

Layered Cathode Materials for Lithium-Ion Batteries: Review of Computational Studies on LiNi1–x–yCoxMnyO2 and LiNi1–x–yCoxAlyO2

(2020) Arup Chakraborty et al.   CHEMISTRY OF MATERIALS

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

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

Flame synthesis of carbon metal-oxide nanocomposites in a counterflow burner

(2020) Yihua Ren 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

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

On the early stages of soot formation: Molecular structure elucidation by high-resolution atomic force microscopy

(2019) Mario Commodo et al.   COMBUSTION AND FLAME

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

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

Graphene-decorated carbon-coated LiFePO 4 nanospheres as a high-performance cathode material for lithium-ion batteries

(2018) Xufeng Wang et al.   CARBON

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

In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides

(2018) Xiahan Sang et al.   Nature Communications

A comparative study on the oxidation of two-dimensional Ti3C2 MXene structures in different environments

(2018) Roghayyeh Lotfi et al.   Journal of Materials Chemistry A

Complexity of Intercalation in MXenes: Destabilization of Urea by Two-Dimensional Titanium Carbide

(2018) Steven H. Overbury et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Nanoindentation of monolayer Ti C T MXenes via atomistic simulations: The role of composition and defects on strength

(2018) Gabriel Plummer et al.   COMPUTATIONAL MATERIALS SCIENCE

Pressure effects on incipiently sooting partially premixed counterflow flames of ethylene

(2017) Francesco Carbone et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Probing soot formation, chemical and physical evolution, and oxidation: A review of in situ diagnostic techniques and needs

(2017) H.A. Michelsen   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces

(2016) Naresh C. Osti et al.   ACS Applied Materials & Interfaces

Surface coated fluorescent carbon nanoparticles/TiO 2 as visible-light sensitive photocatalytic complexes for antifouling activity

(2016) Young Kwang Kim et al.   CARBON

Increasing rigidness of carbon coating for improvement of electrochemical performances of Co 3 O 4 in Li-ion batteries

(2016) Xiaoling Wang et al.   CARBON

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

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

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

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

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

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

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

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

Challenges and artifacts of probing high-pressure counterflow laminar diffusion flames

(2015) Lorenzo Figura et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Aqueous proton transfer across single-layer graphene

(2015) Jennifer L. Achtyl et al.   Nature Communications

Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics

(2014) Muralikrishna Raju et al.   NANO LETTERS

Carbon-Encapsulated Fe3O4 Nanoparticles as a High-Rate Lithium Ion Battery Anode Material

(2013) Chunnian He et al.   ACS Nano

Metal Oxides and Oxysalts as Anode Materials for Li Ion Batteries

(2013) M. V. Reddy et al.   CHEMICAL REVIEWS

ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces

(2013) Muralikrishna Raju et al.   Journal of Physical Chemistry C

Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl−, methanol, and formic acid using a reactive force field

(2012) Sung-Yup Kim et al.   JOURNAL OF MATERIALS RESEARCH

Porous Iron Oxide Ribbons Grown on Graphene for High-Performance Lithium Storage

(2012) Shubin Yang et al.   Scientific Reports

Carbon coating for enhancing the functionalities of materials

(2011) Michio Inagaki   CARBON

Continuous flame aerosol synthesis of carbon-coated nano-LiFePO4 for Li-ion batteries

(2011) Oliver Waser et al.   JOURNAL OF AEROSOL SCIENCE

Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion

(2011) Satyam Agrawalla et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

Graphene-Wrapped Fe3O4Anode Material with Improved Reversible Capacity and Cyclic Stability for Lithium Ion Batteries

(2010) Guangmin Zhou et al.   CHEMISTRY OF MATERIALS

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

(2010) Hai Wang   PROCEEDINGS OF THE COMBUSTION INSTITUTE

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

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

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

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

One-Step Flame-Synthesis of Carbon-Embedded and -Supported Platinum Clusters

(2008) Frank O. Ernst et al.   CHEMISTRY OF MATERIALS

Vanadium Modified LiFePO[sub 4] Cathode for Li-Ion Batteries

(2008) Jian Hong et al.   ELECTROCHEMICAL AND SOLID STATE LETTERS

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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

Recent contributions of flame-sampling molecular-beam mass spectrometry to a fundamental understanding of combustion chemistry

(2008) Nils Hansen et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE