Sector: Advanced Materials & Manufacturing
Large-scale Simulations of Adhesion in Dense Polymer Melts
We study adhesion between a polymer melt and substrate due to tethered chains on the substrate surface. We have performed extensive molecular dynamics simulations to study the effect of tethered chain density (S), tethered chain [...]
Modeling and Mass-Distance Scaling of a Nanometer Starburst Polymer
We report numerical scaling of cumulative mass with intramolecular distance of a model of one of the four segments of the hyperbranched poly(propylene!imine)-dendr-DAB(CN)64 molecule. Assuming prevalent repulsive link!link forces gives a power law relation with [...]
Illustrative Modeling Studies on Elastomers and Rubberlike Elasticity
Examples are given to illustrate the use of computer modeling to elucidate the structures of elastomeric polymer networks, and to provide guidance on controlling these structures to maximize mechanical properties. The first example involves simulations [...]
Colloidal Aggregation in the Presence of Gravity
A computational model for colloidal aggregation is presented that considers the Brownian motion, the sedimentation and the deposition experienced by the colloidal particles and clusters. Among the results, for intermediate strengths of the downward gravitational [...]
Simulation Studies of Channels in Biological Membranes
The results of our recent studies of the selectivity of a calcium channel by means of a Monte Carlo simulation and of the conductance of ions in a model channel by means of a molecular [...]
Mechanisms of Selectivity in Biological Ion Channels
Ca, K and Na channels of biological membrandes are proteins that pass ions through a molecular pore, thereby selecting particular ions of biological importance. We repore here theoretical work suggesting that interactions among charged hard [...]
Three-Dimensional Continuum Simulation of Biological Ion Channels
We present a self-consistent continuum 3-D simulation of ion permeation through the ompF porin channel, a protein found in the membrane of the e-coli bacterium. The model is based on the simultaneous solution of Poisson's [...]
Ionic Channels as Biodevices
Ion channels are proteins with a hole down their middle of great biological and medical importance studied in thousand of laboratories. Ions move through channels of known structure obeying the relatively simple laws of electrodiffusion. [...]