Multi-constraints in constant temperature molecular dynamics simulations

A local constant temperature molecular dynamics simulation method is proposed. This method divides the whole computational domain into several sub-domains. For each sub-domain, conventional constant temperature constraint is used. Under this conception, the scope of application of the conventional constant temperature method is expanded. This new method is suitable for a variety of NEMD problems. A 3D nanoflow with given boundary temperature and a nanorod tensile test problem are simulated using the multi-constrained method. Distributions of temperature and flow velocity are compared with the conventional single- constrained constant temperature results.