We simulate TIP3P water using a constrained Monte Carlo algorithm to generate electrostatic interactions eliminating the need to sum over long-ranged Coulomb interactions. We study discretization errors when interpolating charges using splines and Gaussians. We compare our implementation to molecular dynamics and Brownian dynamics codes.

The monovalent ions Na(+) and K(+) and Cl(-) are present in any living organism. The fundamental thermodynamic properties of solutions containing such ions is given as the excess (electro-)chemical potential differences of single ions at finite ionic strength. This quantity is key for many biological processes, including ion permeation in membrane ion channels and DNA-protein interaction. It is...

We report a Molecular Dynamics (MD) study of the interface between water and the hygroscopic room temperature Ionic Liquid "IL" [BMI][PF6] (1-butyl-3-methyl-imidazolium hexafluorophosphate), comparing the TIP3P, SPC/E and TIP5P models for water and two IL models where the ions are +/-1 or +/-0.9 charged. A recent MD study (A. Chaumont, R. Schurhammer and G. Wipff, J. Phys. Chem. B, 2005, 109, 1...

The melting temperature of ice I(h) for several commonly used models of water (SPC, SPC/E,TIP3P,TIP4P, TIP4P/Ew, and TIP5P) is obtained from computer simulations at p = 1 bar. Since the melting temperature of ice I(h) for the TIP4P model is now known [E. Sanz, C. Vega, J. L. F. Abascal, and L. G. MacDowell, Phys. Rev. Lett. 92, 255701 (2004)], it is possible to use the Gibbs-Duhem methodology [...

Molecular dynamics of two water models, SPC/E and TIP3P, at a number temperatures are used to test the Kivelson-Madden equation connecting single-particle collective dielectric relaxation times through Kirkwood factor. The relation is confirmed by simulations estimate nonlinear effect electric field on time. We show that main comes slowing down rotational relative contribution field-induced alt...

در این مقاله یک مدل ریاضی برای مسئله سیستم تولیدی همکارانه ساخت بر اساس سفارش با رعایت انصاف تخصیص بار‌های تولید طراحی شده است. اهداف اصلی مدل، کمینه‌سازی هزینه‌‌های کل و حداکثر استفاده از منابع به‌منظور عادلانه شرایط عدم­قطعیت کنترل پارامتر‌های غیرقطعی روش برنامه‌ریزی فازی ‌شده نتایج نشان می‌دهد افزایش نرخ عدم‌قطعیت، می­یابد. ازآنجاکه ظرفیت کارخانه‌ها ثابت است، مقدار تقاضا، هر کارخانه نیز می­ی...