Benchmarking of Molecular Dynamics Force Fields for Solid–Liquid and Solid–Solid Phase Transitions in Alkanes

Faceting and Flattening of Emulsion Droplets: A Mechanical Model

(2021) Ireth García-Aguilar et al.   PHYSICAL REVIEW LETTERS

Novel Approach for Improving the Flow of Waxy Crude Oil Using Thermochemical Fluids: Experimental and Simulation Study

(2020) Olalekan S. Alade et al.   ACS Omega

NWChem: Past, present, and future

(2020) E. Aprà et al.   JOURNAL OF CHEMICAL PHYSICS

Thermophysical properties of simple molecular liquid mixtures: On the limitations of some force fields

(2020) Abdoul Wahidou Saley Hamani et al.   JOURNAL OF MOLECULAR LIQUIDS

Fluid-solid phase transition of n-alkane mixtures: Coarse-grained molecular dynamics simulations and diffusion-ordered spectroscopy nuclear magnetic resonance

(2019) S. Shahruddin et al.   Scientific Reports

Multilayer formation in self-shaping emulsion droplets

(2019) Diana Cholakova et al.   LANGMUIR

Nanostructures, Faceting, and Splitting in Nanoliter to Yoctoliter Liquid Droplets

(2019) Shani Guttman et al.   NANO LETTERS

Rotator phases in alkane systems: In bulk, surface layers and micro/nano-confinements

(2019) Diana Cholakova et al.   ADVANCES IN COLLOID AND INTERFACE SCIENCE

n-Alkanes Phase Change Materials and Their Microencapsulation for Thermal Energy Storage: A Critical Review

(2018) Hao Peng et al.   ENERGY & FUELS

Bottom-Up Synthesis of Polymeric Micro- and Nanoparticles with Regular Anisotropic Shapes

(2018) Ivan Lesov et al.   MACROMOLECULES

Self-faceting of emulsion droplets as a route to solid icosahedra and other polyhedra

(2018) Orlando Marin et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Improvements and limitations of Mie λ-6 potential for prediction of saturated and compressed liquid viscosity

(2018) Richard A. Messerly et al.   FLUID PHASE EQUILIBRIA

Water-wax behaviour in porous silica at low temperature Fischer-Tropsch conditions

(2018) Qingyuan Zheng et al.   APPLIED CATALYSIS A-GENERAL

Understanding Shale Gas: Recent Progress and Remaining Challenges

(2017) Alberto Striolo et al.   ENERGY & FUELS

Chain Length Dependence of the Thermodynamic Properties of n-Alkanes and their Monosubstituted Derivatives

(2017) José C. S. Costa et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Mechanisms and Control of Self-Emulsification upon Freezing and Melting of Dispersed Alkane Drops

(2017) Zhulieta Valkova et al.   LANGMUIR

Theory of Shape-Shifting Droplets

(2017) Pierre A. Haas et al.   PHYSICAL REVIEW LETTERS

Efficient self-emulsification via cooling-heating cycles

(2017) Slavka Tcholakova et al.   Nature Communications

Data driven inference for the repulsive exponent of the Lennard-Jones potential in molecular dynamics simulations

(2017) Lina Kulakova et al.   Scientific Reports

Control of drop shape transformations in cooled emulsions

(2016) Diana Cholakova et al.   ADVANCES IN COLLOID AND INTERFACE SCIENCE

Molecular dynamics of crystallization in n-alkane mixtures; texture, compatibility, and diffusion in crystals

(2016) Takashi Yamamoto   POLYMER

The crystal morphology and growth rates of triclinic N-docosane crystallising from N-dodecane solutions

(2015) Diana M. Camacho et al.   JOURNAL OF CRYSTAL GROWTH

MARTINI Coarse-Grained Models of Polyethylene and Polypropylene

(2015) Emanuele Panizon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Self-shaping of oil droplets via the formation of intermediate rotator phases upon cooling

(2015) Nikolai Denkov et al.   NATURE

Surfactants: toxicity, remediation and green surfactants

(2014) Sharrel Rebello et al.   Environmental Chemistry Letters

Microencapsulated n-alkane with p(n-butyl methacrylate-co-methacrylic acid) shell as phase change materials for thermal energy storage

(2013) Xiaolin Qiu et al.   SOLAR ENERGY

A comparison of methods for melting point calculation using molecular dynamics simulations

(2012) Yong Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization of the OPLS-AA Force Field for Long Hydrocarbons

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

Wax formation in oil pipelines: A critical review

(2011) Ararimeh Aiyejina et al.   INTERNATIONAL JOURNAL OF MULTIPHASE FLOW

Simulation of multiple ordered phases in C23 n-alkane

(2011) Nathaniel Wentzel et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular simulation of bundle-like crystal nucleation from n-eicosane melts

(2011) Gregory C. Rutledge   JOURNAL OF CHEMICAL PHYSICS

Crystal Nucleation Rates from Probability Distributions of Induction Times

(2010) Shanfeng Jiang et al.   CRYSTAL GROWTH & DESIGN

Crystal and rotator phases of n-alkanes: A molecular dynamics study

(2010) Nathaniel Wentzel et al.   JOURNAL OF CHEMICAL PHYSICS

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular simulation of crystal nucleation in n-octane melts

(2009) Gregory C. Rutledge   JOURNAL OF CHEMICAL PHYSICS

Surfactants Used in Food Industry: A Review

(2009) Iva Kralova et al.   JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY

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

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

Dynamic rheological study of paraffin wax and its organoclay nanocomposites

(2008) Jinfeng Wang et al.   JOURNAL OF APPLIED POLYMER SCIENCE