Abstract

This work presents a few variational multiscale models for charge transport in complex physical, chemical and biological systems and engineering devices, such as fuel cells, solar cells, battery cells, nanofluidics, transistors and ion channels. An essential ingredient of the present models, introduced in an earlier paper (Bulletin of Mathematical Biology, 72, 1562-1622, 2010), is the use of differential geometry theory of surfaces as a natural means to geometrically separate the macroscopic domain from the microscopic domain, meanwhile, dynamically couple discrete and continuum descriptions. Our main strategy is to construct the total energy functional of a charge transport system to encompass the polar and nonpolar free energies of solvation, and chemical potential related energy. By using the Euler-Lagrange variation, coupled Laplace-Beltrami and Poisson-Nernst-Planck (LB-PNP) equations are derived. The solution of the LB-PNP equations leads to the minimization of the total free energy, and explicit profiles of electrostatic potential and densities of charge species. To further reduce the computational complexity, the Boltzmann distribution obtained from the Poisson-Boltzmann (PB) equation is utilized to represent the densities of certain charge species so as to avoid the computationally expensive solution of some Nernst-Planck (NP) equations. Consequently, the coupled Laplace-Beltrami and Poisson-Boltzmann-Nernst-Planck (LB-PBNP) equations are proposed for charge transport in heterogeneous systems. A major emphasis of the present formulation is the consistency between equilibrium LB-PB theory and non-equilibrium LB-PNP theory at equilibrium. Another major emphasis is the capability of the reduced LB-PBNP model to fully recover the prediction of the LB-PNP model at non-equilibrium settings. To account for the fluid impact on the charge transport, we derive coupled Laplace-Beltrami, Poisson-Nernst-Planck and Navier-Stokes equations from the variational principle for chemo-electro-fluid systems. A number of computational algorithms is developed to implement the proposed new variational multiscale models in an efficient manner. A set of ten protein molecules and a realistic ion channel, Gramicidin A, are employed to confirm the consistency and verify the capability. Extensive numerical experiment is designed to validate the proposed variational multiscale models. A good quantitative agreement between our model prediction and the experimental measurement of current-voltage curves is observed for the Gramicidin A channel transport. This paper also provides a brief review of the Variational multiscale Success and Incoherence of Orthodox Quantum Mechanics models for charge transport CHARMM additive and polarizable force fields for biophysics and computer-aided drug design as an in silico KIF20A-derived Peptide agonistic mimicking sited and computer-aided designed poly-chemo-scaffold innovative drug-like molecule with potential clinical hyper-inhibitor properties in Patients With Advanced Pancreatic Cancer.

Keywords

Variational multiscale Success; Incoherence of Orthodox Quantum Mechanics; models for charge transport; CHARMM additive; polarizable force fields; biophysics and computer-aided drug design; in silico; KIF20A-derived; Peptide agonistic; mimicking sited; computer-aided designed; poly-chemo-scaffold; innovative drug-like molecule; clinical hyper-inhibitor properties; Patients With Advanced Pancreatic Cancer; Variational multiscale models, Ion channels, Fuel cells, Nanofluidics, Electronic devices, Laplace-Beltrami equation, Poisson-Boltzmann equation, Nernst-Planck equation, Navier-Stokes equation.