NDLI: Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures

Content Provider	Springer Nature Link
Author	Liu, Xin Schnell, Sondre K. Simon, Jean Marc Krüger, Peter Bedeaux, Dick Kjelstrup, Signe Bardow, André Vlugt, Thijs J. H.
Copyright Year	2013
Abstract	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 paper, we review methods for calculating diffusion coefficients from molecular simulation and predictive engineering models. The main achievements of our research during the past years can be summarized as follows: (1) we introduced a consistent method for computing Fick diffusion coefficients using equilibrium molecular dynamics simulations; (2) we developed a multicomponent Darken equation for the description of the concentration dependence of Maxwell–Stefan diffusivities. In the case of infinite dilution, the multicomponent Darken equation provides an expression for which can be used to parametrize the generalized Vignes equation; and (3) a predictive model for self-diffusivities was proposed for the parametrization of the multicomponent Darken equation. This equation accurately describes the concentration dependence of self-diffusivities in weakly associating systems. With these methods, a sound framework for the prediction of mutual diffusion in liquids is achieved.
Starting Page	1169
Ending Page	1196
Page Count	28
File Format	PDF
ISSN	0195928X
Journal	International Journal of Thermophysics
Volume Number	34
Issue Number	7
e-ISSN	15729567
Language	English
Publisher	Springer US
Publisher Date	2013-07-18
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Matrix of thermodynamic factors Maxwell–Stefan diffusion Molecular dynamics Predictive models Transport diffusion Condensed Matter Physics Mechanics Industrial Chemistry/Chemical Engineering Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Self-Diffusion and Binary Maxwell–Stefan Diffusion Coefficients of Quadrupolar Real Fluids from Molecular Simulation

Self Diffusion and Binary Maxwell–Stefan Diffusion in Simple Fluids with the Green–Kubo Method

Nonequilibrium Molecular Dynamics Simulations of Coupled Heat and Mass Transport in Binary Fluid Mixtures in Pores

Thermodynamic and Transport Properties of Binary Mixtures Containing 1,3-Dioxolane

DIPPR Project 882: Transport Properties and Related Thermodynamic Data for Binary Mixtures

Measurement of Diffusion in Ternary Liquid Mixtures by Light Scattering Technique and Comparison with Taylor Dispersion Data

Thermodynamic and transport properties of fluids and fluid mixtures in the extended critical region

Determination of Diffusion Coefficients for Binary Nonelectrolyte Mixtures. A Free-Volume Predictive Approach

Thermophysical Properties of Binary and Ternary Fluid Mixtures from Dynamic Light Scattering

Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures

Similar Documents

Self-Diffusion and Binary Maxwell–Stefan Diffusion Coefficients of Quadrupolar Real Fluids from Molecular Simulation

Self Diffusion and Binary Maxwell–Stefan Diffusion in Simple Fluids with the Green–Kubo Method

Nonequilibrium Molecular Dynamics Simulations of Coupled Heat and Mass Transport in Binary Fluid Mixtures in Pores

Thermodynamic and Transport Properties of Binary Mixtures Containing 1,3-Dioxolane

DIPPR Project 882: Transport Properties and Related Thermodynamic Data for Binary Mixtures

Measurement of Diffusion in Ternary Liquid Mixtures by Light Scattering Technique and Comparison with Taylor Dispersion Data

Thermodynamic and transport properties of fluids and fluid mixtures in the extended critical region

Determination of Diffusion Coefficients for Binary Nonelectrolyte Mixtures. A Free-Volume Predictive Approach

Thermophysical Properties of Binary and Ternary Fluid Mixtures from Dynamic Light Scattering

Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures