Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far
The number of molecules used in a typical Molecular Dynamics (MD) simulations is orders
of magnitude lower than in the thermodynamic limit. It is therefore essential to correct …
of magnitude lower than in the thermodynamic limit. It is therefore essential to correct …
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …
Sequence-dependent material properties of biomolecular condensates and their relation to dilute phase conformations
D Sundaravadivelu Devarajan, J Wang… - Nature …, 2024 - nature.com
Material properties of phase-separated biomolecular condensates, enriched with disordered
proteins, dictate many cellular functions. Contrary to the progress made in understanding the …
proteins, dictate many cellular functions. Contrary to the progress made in understanding the …
Simulating water with rigid non-polarizable models: a general perspective
C Vega, JLF Abascal - Physical Chemistry Chemical Physics, 2011 - pubs.rsc.org
Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …
rigid non-polarizable models. Since these models describe water interactions in an …
Novel alkanolamine-based biphasic solvent for CO2 capture with low energy consumption and phase change mechanism analysis
Biphasic solvents for CO 2 capture have received significant attention due to their potential
for energy conservation. However, traditional biphasic solvents result in highly viscous CO 2 …
for energy conservation. However, traditional biphasic solvents result in highly viscous CO 2 …
Finite-size effects of binary mutual diffusion coefficients from molecular dynamics
Molecular dynamics simulations were performed for the prediction of the finite-size effects of
Maxwell-Stefan diffusion coefficients of molecular mixtures and a wide variety of binary …
Maxwell-Stefan diffusion coefficients of molecular mixtures and a wide variety of binary …
Viscosity of glass‐forming systems
As one of the most important properties of glass‐forming liquids, viscosity has drawn
significant attention in both glass manufacturing and fundamental research. We review the …
significant attention in both glass manufacturing and fundamental research. We review the …
A flexible model for water based on TIP4P/2005
MA González, JLF Abascal - The Journal of chemical physics, 2011 - pubs.aip.org
A new flexible water model, TIP4P/2005f, is developed. The idea was to add intramolecular
degrees of freedom to the successful rigid model TIP4P/2005 in order to try to improve the …
degrees of freedom to the successful rigid model TIP4P/2005 in order to try to improve the …
ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems
C Niethammer, S Becker, M Bernreuther… - Journal of chemical …, 2014 - ACS Publications
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable
code, optimized for massively parallel execution on supercomputing architectures and …
code, optimized for massively parallel execution on supercomputing architectures and …
[HTML][HTML] System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly (ethylene glycol) …
Molecular dynamics simulations were carried out to study the self-diffusion coefficients of CO
2, methane, propane, n-hexane, n-hexadecane, and various poly (ethylene glycol) dimethyl …
2, methane, propane, n-hexane, n-hexadecane, and various poly (ethylene glycol) dimethyl …