ms2: Ein Werkzeug zur Berechnung thermodynamischer Stoffeigenschaften mittels molekularer Simulation

DEUBLEIN, S., ECKL, B., STOLL, J., LISHCHUK, Sergey, GUEVARA-CARRION, G., GLASS, C. W., MERKER, T., BERNREUTHER, M., HASSE, H. and VRABEC, J. (2011). ms2: Ein Werkzeug zur Berechnung thermodynamischer Stoffeigenschaften mittels molekularer Simulation. Chemie Ingenieur Technik - CIT, 84 (1-2), 114-120.

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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/cite.20...
Link to published version:: https://doi.org/10.1002/cite.201100079
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    Abstract

    This work presents the molecular simulation program ms2 that is designed for the calculation of thermodynamic properties of fluids in equilibrium. With ms2, thermodynamic properties can be calculated for pure fluids and mixtures that consist of small electro-neutral molecules. Both molecular dynamics and Monte Carlo simulations can be performed. The calculation of thermal and caloric data for homogeneous states as well as vapor-liquid equilibria and transport properties is supported. ms2 is designed to achieve short response times on different hardware and straightforward handling. Feature tools facilitate the interpretation of input and output files.

    Item Type: Article
    Research Institute, Centre or Group - Does NOT include content added after October 2018: Materials and Engineering Research Institute > Polymers Nanocomposites and Modelling Research Centre > Materials and Fluid Flow Modelling Group
    Identification Number: https://doi.org/10.1002/cite.201100079
    Page Range: 114-120
    Depositing User: Sergey Lishchuk
    Date Deposited: 10 Nov 2016 16:15
    Last Modified: 10 Nov 2016 16:19
    URI: http://shura.shu.ac.uk/id/eprint/13502

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