Nose-Poincare thermostat

Second, alternatives have been proposed for the Nose-Hoover scheme, which are phase-space conserving [133] or even symplectic [127], One of the latter schemes, referred to as the Nose-Poincare thermostat, leads to the same phase-space trajectory as the Nose-Hoover thermostat with real time sampling, but has the advantage of being Hamiltonian. 

The MD simulations can be perfomed in maity different ensembles, such as grand canonical (pVT), microcanonical (NVE), canonical (NVT) and isothermal-isobaric (NPT). The constant temperature and pressure can be controlled by adding an appropriate thermostat (e g., Berendsen, Nose, Nose-Hoover, and Nose-Poincare) and barostat (e.g., Andersen, Hoover, and Berendsen), respectively. Applying MD into polymer composites allows us to investigate into the effects of fillers on polymer stracture and dynamics in the vicinity of polymer-filler interfaee and also to probe the effects of polymer-filler interactions on the materials properties. 

Conversely, the oscillators that have been coupled to Nose-Hoover chain thermostats with length M = 3,4 result in momentum and position distributions that match the canonical ensemble distributions. Additionally, the Hoover hole has been eliminated from the Poincare sections for these cases. 

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