Molecular dynamics simulations of thermodynamic properties.

Institute of Chemical and Energy Engineering

01.10.1994 - 30.09.2010

Research project (§ 26 & § 27)

Program none

Funder none

Competencies

Abstract

The macroscopic properties of fluids can be determined by molecular dynamics simulations starting from models for the intermolecular interactions. In the simulations Newtons equations of motion are solved for several hundreds or thousands of molecules by using computers.

Publications

Vapour liquid equilibria of mixtures from the NpT+test particle method.

Autoren: Vrabec, J., Fischer, J. Jahr: 1995

Journal articles

external links and characteristics of the publication:

www.informaworld.com
Vapor-liquid equilibria of the ternary mixture CH4+C2H6+CO2 from molecular simulation.

Autoren: Vrabec, J., Fischer, J. Jahr: 1997

Journal articles

external links and characteristics of the publication:

www3.interscience.wiley.com
The Van der Waals Endpoint Problem and the Treatment of Long-Range Interactions in Free Energy Difference Simulations

Autoren: Brunsteiner, M. Jahr: 1999

Master / Diploma Thesis

external links and characteristics of the publication:
Method/basis set dependence of the traceless quadrupole moment calculation for N-2, CO2, SO2, HCl, CO, NH3, PH3, HF, and H2O

Autoren: Hofinger, S; Wendland, M Jahr: 2002

Journal articles

external links and characteristics of the publication:

www3.interscience.wiley.com
Prediction of thermodynamic properties for fluid nitrogen with molecular dynamics simulations

Autoren: Kriebel, C; Muller, A; Mecke, M; Winkelmann, J; Fischer, J Jahr: 1996

Journal articles

external links and characteristics of the publication:

www.springerlink.com
Vapour liquid equilibria of Lennard-Jones model mixtures from the NpT+test particle method.

Autoren: Vrabec, J., Lotfi, A., Fischer, J. Jahr: 1995

Journal articles

external links and characteristics of the publication:

dx.doi.org
Vapour liquid equilibria of binary mixtures containing methane, ethane and carbon dioxide from molecular simulations.

Autoren: Vrabec, J., Fischer, J. Jahr: 1996

Journal articles

external links and characteristics of the publication:

www.springerlink.com
Simulaion studies on mixtures of dipolar with nonpolar linear molecules. II. A mixing rule for the dipolar contribution to the Helmholtz energy.

Autoren: Müller, A., Winkelmann, J., Fischer, J. Jahr: 1996

Journal articles

external links and characteristics of the publication:

dx.doi.org
Vapour-liquid equilibria of dipolar two-centre Lennard-Jones fluids from a physically Based equation of state and computer simulation.

Autoren: Lisal, M., K. Aim, K., Fischer, J. Jahr: 2000

Journal articles

external links and characteristics of the publication:

www.informaworld.com
Comprehensive study of the vapour-liquid equilibria of the pure two-centre Lennard-Jones plus point quadrupole fluid.

Autoren: Stoll, J., Vrabec, H., Hasse, H., Fischer, J. Jahr: 2001

Journal articles

external links and characteristics of the publication:

dx.doi.org
Revised equation of state for two-center Lennard-Jones fluids

Autoren: Lisal, M., Aim, K., Mecke, M., Fischer, J. Jahr: 2004

Journal articles

external links and characteristics of the publication:

Project staff

Martin Wendland

ao.Univ.Prof. Dipl.-Ing.Dr. Martin Wendland
martin.wendland@boku.ac.at
Tel: +43 1 47654-89352

Project Leader

01.10.1994 - 30.09.2010

Johann Fischer

em.o.Univ.Prof. Dr. Johann Fischer
johann.fischer@boku.ac.at

Project Staff

01.10.1994 - 30.09.2010

BOKU partners

Institute of Chemical and Energy Engineering

role coordinator

External partners

Czech Academy of Sciences - Institute of Chemical Process Fundamentals

Dr. Martin Lisal Prof. Ivo Nezbeda

partner

Molecular dynamics simulations of thermodynamic properties.

Abstract

Publications

Vapour liquid equilibria of mixtures from the NpT+test particle method.

Vapor-liquid equilibria of the ternary mixture CH4+C2H6+CO2 from molecular simulation.

The Van der Waals Endpoint Problem and the Treatment of Long-Range Interactions in Free Energy Difference Simulations

Method/basis set dependence of the traceless quadrupole moment calculation for N-2, CO2, SO2, HCl, CO, NH3, PH3, HF, and H2O

Prediction of thermodynamic properties for fluid nitrogen with molecular dynamics simulations

Vapour liquid equilibria of Lennard-Jones model mixtures from the NpT+test particle method.

Vapour liquid equilibria of binary mixtures containing methane, ethane and carbon dioxide from molecular simulations.

Simulaion studies on mixtures of dipolar with nonpolar linear molecules. II. A mixing rule for the dipolar contribution to the Helmholtz energy.

Vapour-liquid equilibria of dipolar two-centre Lennard-Jones fluids from a physically Based equation of state and computer simulation.

Comprehensive study of the vapour-liquid equilibria of the pure two-centre Lennard-Jones plus point quadrupole fluid.

Revised equation of state for two-center Lennard-Jones fluids

Project staff

Martin Wendland

Johann Fischer

BOKU partners

Institute of Chemical and Energy Engineering

External partners

Czech Academy of Sciences - Institute of Chemical Process Fundamentals