| The miniaturization of nano-scale electronic transistors, such as metal oxide semiconductor field effect transistors (MOSFETs), has given rise to a pressing demand in the new theoretical understanding and practical tactic for dealing with quantum mechanical effects in integrated circuits. In biology, proton dynamics and transport across membrane proteins are of paramount importance to the normal function of living cells. Similar physical characteristics are behind the two subjects, and model simulations share common mathematical interests/challenges. In this thesis work, multiscale and multiphysical models are proposed to study the mechanisms of nanotransistors and proton transport in transmembrane at the atomic level.;For nano-electronic transistors, we introduce a unified two-scale energy functional to describe the electrons and the continuum electrostatic potential. This framework enables us to put microscopic and macroscopic descriptions on an equal footing at nano-scale. Additionally, this model includes layered structures and random doping effect of nano-transistors.;For transmembrane proton channels, we describe proton dynamics quantum mechanically via a density functional approach while implicitly treat numerous solvent molecules as a dielectric continuum. The densities of all other ions in the solvent are assumed to obey the Boltzmann distribution. The impact of protein molecular structure and its charge polarization on the proton transport is considered in atomic details. We formulate a total free energy functional to include kinetic and potential energies of protons, as well as electrostatic energy of all other ions on an equal footing.;For both nano-transistors and proton channels systems, the variational principle is employed to derive nonlinear governing equations. The Poisson-Kohn-Sham equations are derived for nano-transistors while the generalized Poisson-Boltzmann equation and Kohn-Sham equation are obtained for proton channels. Related numerical challenges in simulations are addressed: the matched interface and boundary (MIB) method, the Dirichlet-to-Neumann mapping (DNM) technique, and the Krylov subspace and preconditioner theory are introduced to improve the computational efficiency of the Poisson-type equation. The quantum transport theory is employed to solve the Kohn-Sham equation. The Gummel iteration and relaxation technique are utilized for overall self-consistent iterations.;Finally, applications are considered and model validations are verified by realistic nano-transistors and transmembrane proteins. Two distinct device configurations, a double-gate MOSFET and a four-gate MOSFET, are considered in our threedimensional numerical simulations. For these devices, the current uctuation and voltage threshold lowering effect induced by discrete dopants are explored. For proton transport, a realistic channel protein, the Gramicidin A (GA) is used to demonstrate the performance of the proposed proton channel model and validate the efficiency of the proposed mathematical algorithms. The electrostatic characteristics of the GA channel is analyzed with a wide range of model parameters. Proton channel conductances are studied over a number of applied voltages and reference concentrations. Comparisons with experimental data are utilized to verify our model predictions. |
