Hossein Eslami

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A molecular dynamics simulation method with coupling to an external bath is used to simulate polyamide-6,6 trimers confined between graphite surfaces. In this simulation method, the temperature and the parallel component of pressure are kept fixed, and the distance between the confining graphite surfaces is changed to achieve equilibrium. The simulation(More)
An extended system Hamiltonian is proposed to perform molecular dynamics (MD) simulation in the grand canonical ensemble. The Hamiltonian is similar to the one proposed by Lynch and Pettitt (Lynch and Pettitt, J Chem Phys 1997, 107, 8594), which consists of the kinetic and potential energies for real and fractional particles as well as the kinetic and(More)
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