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 …
Review of application of molecular dynamics simulations in geological sequestration of carbon dioxide
With increasing anthropogenic emissions of carbon dioxide (CO 2) in the environment,
various techniques have been proposed to safely store the generated CO 2. Geological …
various techniques have been proposed to safely store the generated CO 2. Geological …
Interfacial Tensions, Solubilities, and Transport Properties of the H2/H2O/NaCl System: A Molecular Simulation Study
Data for several key thermodynamic and transport properties needed for technologies using
hydrogen (H2), such as underground H2 storage and H2O electrolysis are scarce or …
hydrogen (H2), such as underground H2 storage and H2O electrolysis are scarce or …
[HTML][HTML] Numerical study of H2, CH4, CO, O2 and CO2 diffusion in water near the critical point with molecular dynamics simulation
Diffusion coefficient of H 2, CH 4, CO, O 2 and CO 2 in water near the critical point (600-
670K, 250atm) is numerically investigated using Molecular Dynamics (MD) simulation. Main …
670K, 250atm) is numerically investigated using Molecular Dynamics (MD) simulation. Main …
Reference correlation for the viscosity of carbon dioxide
A Laesecke, CD Muzny - Journal of physical and chemical reference …, 2017 - pubs.aip.org
A comprehensive database of experimental and computed data for the viscosity of carbon
dioxide (CO 2) was compiled and a new reference correlation was developed. Literature …
dioxide (CO 2) was compiled and a new reference correlation was developed. Literature …
[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 …
[BOOK][B] Molecular simulations: fundamentals and practice
S Alavi - 2020 - books.google.com
Provides hands-on knowledge enabling students of and researchers in chemistry, biology,
and engineering to perform molecular simulations This book introduces the fundamentals of …
and engineering to perform molecular simulations This book introduces the fundamentals of …
Correlation for self-diffusion coefficients of H2, CH4, CO, O2 and CO2 in supercritical water from molecular dynamics simulation
Molecular dynamics simulations were employed for the calculation of self-diffusion
coefficients of H 2, CH 4, CO, O 2 and CO 2 in supercritical water over a wide range of …
coefficients of H 2, CH 4, CO, O 2 and CO 2 in supercritical water over a wide range of …
Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures
Many-body potential energy functions (PEFs) based on the TTM-nrg and MB-nrg theoretical/
computational frameworks are developed from coupled cluster reference data for neat …
computational frameworks are developed from coupled cluster reference data for neat …
Boiling heat transfer of CO2/lubricant on structured surfaces using molecular dynamics simulations
X Deng, X Xu, X Song, Q Li, C Liu - Applied Thermal Engineering, 2023 - Elsevier
In this paper, the molecular dynamics (MD) simulations are employed to investigate the
effects of lubricant (PEC4) on the boiling heat transfer of CO 2 on the structured surface. The …
effects of lubricant (PEC4) on the boiling heat transfer of CO 2 on the structured surface. The …