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 …
Diffusion coefficients from molecular dynamics simulations in binary and ternary mixtures
Multicomponent diffusion in liquids is ubiquitous in (bio) chemical processes. It has gained
considerable and increasing interest as it is often the rate limiting step in a process. In this …
considerable and increasing interest as it is often the rate limiting step in a process. In this …
How to apply the Kirkwood–Buff theory to individual species in salt solutions
It is generally assumed that the Kirkwood–Buff (KB) theory cannot be applied to anions and
cations individually in a solution, as one cannot simulate this system in an open ensemble …
cations individually in a solution, as one cannot simulate this system in an open ensemble …
Simulating the Reactions of CO2 in Aqueous Monoethanolamine Solution by Reaction Ensemble Monte Carlo Using the Continuous Fractional Component Method
Molecular simulations were used to compute the equilibrium concentrations of the different
species in CO2/monoethanolamine solutions for different CO2 loadings. Simulations were …
species in CO2/monoethanolamine solutions for different CO2 loadings. Simulations were …
Calculating Thermodynamic Factors for Diffusion Using the Continuous Fractional Component Monte Carlo Method
Thermodynamic factors for diffusion connect the Fick and Maxwell–Stefan diffusion
coefficients used to quantify mass transfer. Activity coefficient models or equations of state …
coefficients used to quantify mass transfer. Activity coefficient models or equations of state …
Fick Diffusion Coefficients of the Gaseous CH4–CO2 System from Molecular Dynamics Simulations Using TraPPE Force Fields at 101.325, 506.625, 1013.25 …
JR Vella - Journal of Chemical & Engineering Data, 2019 - ACS Publications
Gaseous Fick diffusion coefficients are calculated for the CH4–CO2 system using molecular
dynamics. CH4 was modeled using the united-atom transferable potentials for phase …
dynamics. CH4 was modeled using the united-atom transferable potentials for phase …
Diffusion in liquids: experiments, molecular dynamics, and engineering models
Mass transfer plays an important role in many industrial and environmental processes. For
engineers, the precise calculation of mass transfer is essential to design processes. Since …
engineers, the precise calculation of mass transfer is essential to design processes. Since …
The unexpected weirdness of rate-based simulation of some high-pressure column operations
A Praderio, R de Villiers, J Zhou, M Satyro… - … Research and Design, 2023 - Elsevier
Diffusion is the process by which molecules move. One way to model multicomponent
diffusion is with a version of Fick's law:(J)=-[D] d (c)/dz where [D] is a matrix of …
diffusion is with a version of Fick's law:(J)=-[D] d (c)/dz where [D] is a matrix of …
[PDF][PDF] Supporting Information for: OCTP: A Tool for On-the-fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS
SH Jamali, L Wolff, TM Becker, M de Groen, M Ramdin… - omoultosethtudelft.github.io
The general form of the Einstein relations for computing transport properties of a fluid in
equilibrium is: 1 γ=〈(A (t)− A (0)) 2〉/2t(S1) where γ is the corresponding transport …
equilibrium is: 1 γ=〈(A (t)− A (0)) 2〉/2t(S1) where γ is the corresponding transport …
Dynamics, and Engineering
C PETERS, L WOLFF, TJH VLUGT - … Thermodynamics Volume X …, 2015 - books.google.com
Mass transfer plays an important role in many industrial and environmental processes. For
engineers, the precise calculation of mass transfer is essential to design processes. Since …
engineers, the precise calculation of mass transfer is essential to design processes. Since …