Abstract
The 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.
Original language | English |
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Article number | 026 |
Pages (from-to) | 8585-8598 |
Number of pages | 14 |
Journal | Journal of Physics A: Mathematical and Theoretical |
Volume | 40 |
Issue number | 29 |
DOIs | |
State | Published - 20 Jul 2007 |
Externally published | Yes |