M Romero-Bastida and R López-Rendón 2007 J. Phys. A: Math. Theor. 40 8585 doi:10.1088/1751-8113/40/29/026
M Romero-Bastida1,3 and R López-Rendón2
Show affiliationsThe MTK equations (Martyna G J, Tobias D J and Klein M L 1994 J. Chem. Phys. 101 4177–89), which simulate the constant-pressure, constant-temperature NPT ensemble, have been modified to simulate an anisotropic pressure along a single coordinate axis, thus rendering the NPzzT ensemble. The necessary theory of non-Hamiltonian systems is briefly reviewed in order to analytically prove that the proposed equations indeed sample the desired ensemble. A previously derived geometric integrator for the MTK equations is modified to take into account the anisotropic pressure and volume fluctuations. We choose a Lennard-Jones fluid as an illustrative example. The density distribution function, as well as various thermodynamic and interfacial properties of the model system in a liquid–vapour coexistence state, was computed to test the robustness of the proposed equations of motion to simulate the NPzzT ensemble.
82C80 Numerical methods (Monte Carlo, series resummation, etc.)
82C24 Interface problems; diffusion-limited aggregation
82C31 Stochastic methods (Fokker-Planck, Langevin, etc.) (See also 60H10)
Issue 29 (20 July 2007)
Received 2 March 2007, in final form 6 June 2007
Published 3 July 2007
M Romero-Bastida and R López-Rendón 2007 J. Phys. A: Math. Theor. 40 8585
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