Papers:
Template Recognition of Organosiloxane Stereoregular Macrocycles. Computational and Experimental Modeling of Sol-Gel Systems Formation
Recently a series of cage-like organometalla-siloxanes (OMS) were synthesized, isolated, and chara terized by single crystal X-ray analysis. Synthesis of these compounds resemble processes which occur during sol gel structure formation. The main attractive feature [...]
New Materials Design.Free-Base Porphyrin and Its Meso-Tetrahalogenated Derivatives
Ab initio electronic structure theory has been applied to predict the structures and electronic spectra of free-base porphyrin (PH2) and its meso-tetrahalogenated derivatives (m-PX8H2, X = F, Cl, Br). Structures, singlet-triplet energy gaps, and electronic [...]
Multiscale Modeling of Polycrystalline Diamond
Shenderova O.A., Brenner D.W., Omeltchenko A., Su X., Yang L.H., Nazarov A., North Carolina State University, US
Two modeling techniques used to characterize fracture behavior of polycrystalline diamond films are discussed. The first technique is a multiscale modeling method in which atomic level calculations on selected structures are combined with an analytic [...]
Mesoscopic Breathing Sphere Model for Computer Simulation of Laser Ablation and Damage
A breathing sphere model has been developed for molecular dynamics simulations of laser ablation of organic solids. The novel feature of this model is an approximate representation of the internal molecular motion, which permits a [...]
Development of Periodical Spatial Distribution of Donor States in Heat-Treated Silicon
It is considered kinetics of oxygen thermo-donor states formation in silicon when atomically dissolved oxygen reacts to form a sequence of kinetically linked aggregates (complexes). One takes into account oxygen diffusion and elastic interaction between [...]
Computer Molecular Dynamics and Phase Transition in Alkali Azides and Thiocyanates
An account is presented of our studies of the order-disorder phase transitions in KN3, RbN3, CsN3, KSCN, RbSCN and CsSCN. These are based on parameter-free inter-ionic potentials based on the Gordon-Kim modified electron gas formalism [...]
Surface Morphology and Chemically Active Sites on Ru Based Ultracapacitors: Montecarlo Simulation with Embedded Atom Potentials
Transition metals and their oxides play an important role as catalyzers in chemical reactions occuring in modern batteries. In particular, ruthenium (Ru) has been identified as a promising candidate for use in next-generation batteries for [...]
High-Field and High-Temperature Transport in n-Type 3C-SiC
The physical model used in Monte Carlo simulation is developed considering the energy gap structures and the main scattering mechanisms in details. The static electron transport in the material 3C-SiC is analyzed by single particle [...]
Modeling of Oxynitride-Si System Based on Reflected Spectra
Using ab initio molecular dynamics simulation with simultaneous quantum chemical calculations we propose a new experimental method of contact-less control of the O/N ratio in SiON films on Si surfaces. The proposed method consists of [...]
A Robust Algorithm for Predicting Freezeout and Exhaustion Under Equilibrium Conditions
A numerically robust method for evaluating the temperature-dependent carrier concentrations and related Fermi levels is proposed. The method is applicable to simple cases for which analytical solutions are available as well as more complex cases [...]
Investigation of Interaction Between Subparts in Human Hemoglobin Using Concept of Conjugated Ion-Hydrogen Bonds Systems and Its Application to Biosensors Development Problem
The novel concept of conjugated ion-hydrogen bonds system as the basic charge-,energy- and siganl-transferring structure on the proteins, proposed by authors in previous publications, is demonstrated with the help of a new compueter program, developed [...]
Evaluating Adhesion Strength of Biological Molecules to Nanofabricated Structures
Our research efforts are aimed at developing a new class of nanoscale mechanical devices powered by biomolecular motors.Currently, advanced techniques are being employed for creating nanofabricated substrates that provide precise positioning and orientation of the [...]
Journal: TechConnect Briefs
Volume: Technical Proceedings of the 1999 International Conference on Modeling and Simulation of Microsystems
Published: April 19, 1999
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9666135-4-6