Fernando Silva Fernandes,
Filomena Freitas, and
The NVT-Molecular Dynamics Model performs molecular dynamics simulations at constant temperature of 32, 108, 256 or 500 molecules interacting through the Lennard-Jones potential, in a wide range of densities and temperatures covering liquid, vapor and solid states. Thermodynamic properties, radial and speed distribution functions, velocity autocorrelation functions (vcf's) and their Fourier spectra, and mean square displacements (msd's) are calculated and displayed. Self-diffusion coefficients are worked out from the vcf's and msd's. Self space-time correlation functions (sstcf's) are estimated and compared with the Gaussian approximation. The 3D molecular motions can also be visualized. The motion equations are integrated by two methods, at user's choice: the damped-force with leap-frog Verlet's algorithm, and the "ad-hoc" rescaling with the velocity Verlet algorithm. The model allows to assess the role of the potential cut-off distance, the number of steps in equilibration runs, the time-step and the gap between time origins for vcf's, msd's and sstcf's.
The NVT-Molecular Dynamics Model was developed using the Easy Java Simulations (EJS) modeling tool. It is distributed as a ready-to-run (compiled) Java archive. Double clicking the jar file will run the program if Java is installed. You can modify this simulation if you have EJS installed by right-clicking within the map and selecting "Open Ejs Model" from the pop-up menu item.
Please note that this resource requires
at least version 1.6 of
NVT-Molecular Dynamics Source Code
The source code zip archive contains an XML representation of the NVT-Molecular Dynamics Model. Unzip this archive in your EJS workspace to compile and run this model using EJS. download 103kb .zip
Last Modified: May 27, 2013
Fernandes, F., Freitas, F., & Christian, W. (2013). NVT-Molecular Dynamics Model [Computer software]. Retrieved February 21, 2017, from http://www.compadre.org/Repository/document/ServeFile.cfm?ID=12750&DocID=3300
%A Fernando Silva Fernandes %A Filomena Freitas %A Wolfgang Christian %T NVT-Molecular Dynamics Model %D May 19, 2013 %U http://www.compadre.org/Repository/document/ServeFile.cfm?ID=12750&DocID=3300 %O application/java
%0 Computer Program %A Fernandes, Fernando Silva %A Freitas, Filomena %A Christian, Wolfgang %D May 19, 2013 %T NVT-Molecular Dynamics Model %8 May 19, 2013 %U http://www.compadre.org/Repository/document/ServeFile.cfm?ID=12750&DocID=3300
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