Charge Transport in Dendrimer Melts Using Multiscale Modeling Simulation.

Modeling of Nanofiltration for ‎Concentrated Electrolyte Solutions using ‎Linearized Transport Pore Model

   In this study, linearized transport pore model (LTPM) is applied for modeling nanofiltration (NF) membrane separation process. This modeling approach is based on the modified extended Nernst-Planck equation enhanced by Debye-Huckel theory to take into account the variations of activity coefficient especially at high salt concentrations. Rejection of single-salt (NaCl) electrolyte is inve...

A FEM Multiscale Homogenization Procedure using Nanoindentation for High Performance Concrete

This paper aims to develop a numerical multiscale homogenization method for prediction of elasto-viscoplastic properties of a high performance concrete (HPC). The homogenization procedure is separated into two-levels according to the microstructure of the HPC: the mortar or matrix level and the concrete level. The elasto-viscoplastic behavior of individual microstructural phases of the matrix a...

Multiscale Modeling for Host-Guest Chemistry of Dendrimers in Solution

Dendrimers have been widely used as nanostructured carriers for guest species in a variety of applications in medicine, catalysis, and environmental remediation. Theory and simulation methods are an important complement to experimental approaches that are designed to develop a fundamental understanding about how dendrimers interact with guest molecules. This review focuses on computational stud...

A Review of Mathematical Modeling, Simulation and Analysis of Membrane Channel Charge Transport

The molecular mechanism of ion channel gating and substrate modulation is elusive for many voltage gated ion channels, such as eukaryotic sodium ones. The understanding of channel functions is a pressing issue in molecular biophysics and biology. Mathematical modeling, computation and analysis of membrane channel charge transport have become an emergent field and give rise to significant contri...

Numerical Homogenization of Well Singularities in the Flow Transport through Heterogeneous Porous Media