Comparison of force fields for the prediction of thermophysical properties of long linear and branched alkanes
The prediction of thermophysical properties at extreme conditions is an important application
of molecular simulations. The quality of these predictions primarily depends on the quality of …
of molecular simulations. The quality of these predictions primarily depends on the quality of …
GPU-accelerated molecular dynamics: State-of-art software performance and porting from Nvidia CUDA to AMD HIP
Classical molecular dynamics (MD) calculations represent a significant part of the utilization
time of high-performance computing systems. As usual, the efficiency of such calculations is …
time of high-performance computing systems. As usual, the efficiency of such calculations is …
Transport properties of binary Lennard-Jones mixtures: Insights from entropy scaling and conformal solution theory
The relation of transport properties and the molecular interactions in binary mixtures was
studied. The self-diffusion coefficient, Maxwell–Stefan as well as Fickian mutual diffusion …
studied. The self-diffusion coefficient, Maxwell–Stefan as well as Fickian mutual diffusion …
Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations
Computational predictions of the high-pressure viscosity of hydrocarbon mixtures could help
to accelerate the development of fuels and lubricants with improved performance. In this …
to accelerate the development of fuels and lubricants with improved performance. In this …
Predicting shear viscosity of 1, 1-diphenylethane at high pressures by molecular dynamics methods
In this paper, we use the molecular dynamics methods to predict the pressure-viscosity
dependencies of model lubricant 1, 1-diphenylethane up to 800 MPa along three isotherms …
dependencies of model lubricant 1, 1-diphenylethane up to 800 MPa along three isotherms …
Predicting viscosity-concentration dependencies of binary organic mixtures using molecular dynamics methods
The shear viscosity of organic liquids is very important for industrial applications. This paper
focuses on the blind prediction of concentration-viscosity dependencies for organic mixtures …
focuses on the blind prediction of concentration-viscosity dependencies for organic mixtures …
Kinematic Viscosity Prediction of Polyalkylene Glycol in a Deep-Sea Environment from Molecular Dynamics
X Dingcheng, D Yipan, W Zhenyao… - Journal of Chemical & …, 2023 - ACS Publications
Using water-glycol hydraulic fluid as a working medium is an important development
direction in deep-sea hydraulic systems. Viscosity is an important parameter in the …
direction in deep-sea hydraulic systems. Viscosity is an important parameter in the …
[HTML][HTML] Local surface dynamics in the adsorbed film of pentane isomers on graphite
Surface diffusion due to molecular motion within adsorbed fluid films can be a dominant
contributor to mass transfer in porous materials. In micro-and mesopores, surface diffusion is …
contributor to mass transfer in porous materials. In micro-and mesopores, surface diffusion is …
[HTML][HTML] Facile estimation of viscosity of natural amino acid salt solutions: Empirical models vs artificial intelligence
Natural amino acid salt solutions (NAASs) are paving the way for greener carbon capture.
This study developed simple and precise methods for the viscosity modeling of NAASs. Two …
This study developed simple and precise methods for the viscosity modeling of NAASs. Two …
History and Perspectives of Atomistic Simulation of Polysaccharides
The history and prospects for the development of interatomic interaction potentials for the
simulation of molecular systems and, in particular, polysaccharides are presented. Popular …
simulation of molecular systems and, in particular, polysaccharides are presented. Popular …