Differential geometry based multiscale models.

摘要: Large chemical and biological systems such as fuel cells, ion channels, molecular motors, viruses are of great importance to the scientific community public health. Typically, these complex in conjunction with their aquatic environment pose a fabulous challenge theoretical description, simulation, prediction. In this work, we propose differential geometry based multiscale paradigm model macromolecular systems, put macroscopic microscopic descriptions on an equal footing. our approach, theory surfaces geometric measure employed natural means couple continuum mechanical description discrete atomistic macromolecule. Multiscale free energy functionals, or action functionals constructed unified framework derive governing equations for dynamics different scales descriptions. Two types aqueous complexes, ones that near equilibrium others far from equilibrium, considered formulations. We show generalized Navier–Stokes fluid dynamics, Poisson Poisson–Boltzmann electrostatic interactions, Newton’s equation can be derived by least principle. These coupled through continuum-discrete interface whose is governed potential driven flows. Comparison given classical interactions without flow micro-macro interfaces. The detailed balance forces emphasized present work. further extend proposed analysis electrohydrodynamics, electrophoresis, channels. Poisson–Nernst–Planck surface driving flows interface. For excessively large complexes chemistry biology, develop fluid-electro-elastic models replace expensive alternative elasticity formulation.