RICHARD WEINKAMER*, PETER FRATZL, HIMADRI S. GUPTA, OLIVER PENROSE and JOEL L. LEBOWITZ Max Planck Institute of Colloids and Interfaces, Department of Biomaterials, 14424 Potsdam, Germany; Department of Mathematics, Heriot-Watt University, Riccarton, Edinburgh EH14 4AS, Scotland, UK; Departments of Mathematics and Physics, Rutgers University, Hill Center, Busch Campus, New Brunswick, 08903 New ...

Boundary conditions are the major obstacle in simulations based on advanced continuum models of rarefied and micro-flows of gases. In this paper we present a theory how to combine the regularized 13-moment-equations derived from Boltzmann’s equation with boundary conditions obtained from Maxwell’s kinetic accommodation model. While for the linear case these kinetic boundary conditions suffice, ...

The effects of oblique incidence on the surface roughness in low-temperature Cu /Cu 100 epitaxial growth are investigated via kinetic Monte Carlo simulations, which include the effects of shadowing as well as short-range and long-range attraction. While the effects of deposition angle are found to be relatively weak at 200 K, at a slightly lower temperature 160 K both the surface roughness and ...

The south-west of Western Australia has experienced significant land-cover change as well as a decline in rainfall. Given that the majority of precipitation results from frontal passages, the impact of land-cover change on the dynamics of cold fronts is explored using the Regional Atmospheric Modelling System version 6.0. Frontal simulations are evaluated against high resolution atmospheric sou...

In this work we propose a new approach for the numerical simulation of kinetic equations through Monte Carlo schemes. We introduce a new technique which permits to reduce the variance of particle methods through a matching with a set of suitable macroscopic moment equations. In order to guarantee that the moment equations provide the correct solutions, they are coupled to the kinetic equation t...

We derive a kinetic Monte Carlo algorithm to simulate flow-induced nucleation in polymer melts. The crystallisation kinetics are modified by both stretching and orientation of the amorphous chains under flow, which is modelled by a recent non-linear tube theory. Rotation of the crystallites under flow is modelled by a simultaneous Brownian dynamics simulation. Our kinetic Monte Carlo approach i...

Pyrolysis essentially is the thermal decomposition of organic matter under inert atmospheric conditions or in a limited supply of air, leading to the release of volatiles and formation of char. Modeling of pyrolysis implies the representation of the chemical and physical phenomena in a mathematical form. In this study, Differential Evolution (DE) algorithm is applied and global optimum set of k...

Reaction furnace is the most important part of the Claus sulfur recovery unit and its performance has a significant impact on the process efficiency. Too many reactions happen in the furnace and their kinetics and mechanisms are not completely understood; therefore, modeling reaction furnace is difficult and several works have been carried out on in this regard so far. Equilibrium models are co...

Systems biology is an emerging field that aims at obtaining a system-level understanding of biological processes. The modelling and simulation of networks of biochemical reactions have great and promising application potential but require reliable kinetic data. In order to support the systems biology community with such data we have developed SABIO-RK (System for the Analysis of Biochemical Pat...

BACKGROUND AND OBJECTIVES Therapeutic drug monitoring is applied to a range of drugs. To predict an appropriate dosing regimen, models based on Bayesian techniques have been used. However, this approach requires a well trained professional and sophisticated software. The objectives of this study were first to develop kinetic nomograms as a useful tool to achieve individual drug blood concentrat...