On the reaction field for interaction site models of polar systems
نویسنده
چکیده
It is rigorously shown that the fluctuation formula, which is used in simulations to calculate the dielectric constant of interaction site models, corresponds to the reaction field with an individual site cut-off rather than with the usual molecular center of mass truncation. Within the molecular cut-off scheme, a modified reaction field is proposed. An influence of the truncation effects is discussed and examined by actual Monte Carlo simulations for a MCY water model.
منابع مشابه
Soil Structure Interaction Effects on Hysteretic Energy Demand for Stiffness Degrading Systems Built on Flexible Soil Sites
This paper aims to study the influence of soil-structure interaction on plastic energy demand spectra directly derived from the energy-balance equations of soil-shallow-foundation structure with respect to an ensemble of far-field strong ground motions obtained from Pacific Earthquake Engineering Research (PEER) database and recorded on alluvium soil. The superstructure is modeled as a single-d...
متن کاملApplication of the Genetic Algorithm to Calculate the Interaction Parameters for Multiphase and Multicomponent Systems
A method based on the Genetic Algorithm (GA) was developed to study the phase behavior of multicomponent and multiphase systems. Upon application of the GA to the thermodynamic models which are commonly used to study the VLE, VLLE and LLE phase equilibria, the physically meaningful values for the Binary Interaction Parameters (BIP) of the models were obtained. Using the method proposed in t...
متن کاملUsing the Reaction Delay as the Driver Effects in the Development of Car-Following Models
Car-following models, as the most popular microscopic traffic flow modeling, is increasingly being used by transportation experts to evaluate new Intelligent Transportation System (ITS) applications. A number of factors including individual differences of age, gender, and risk-taking behavior, have been found to influence car-following behavior. This paper presents a novel idea to calculate ...
متن کاملA Thermodynamic Study on Nano-graphene Interaction with the Amino acid Phenylalanine in Acidic and Alkaline conditions at different temperatures
The project is comparing two types of calculation derived graphene. Which one of these carbon graphene linked to the phenylalanine amino acid from the acidic site (-COOH) and another from the base site (-NH2). For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, then the calculation of the thermodynamic parameters performed on ...
متن کاملTheoretical study of Drug Delivery on Sn (CH3)2(N-acetyl-L-cysteinate) with SWCNT
The interaction of anticancer drug Sn (CH3)2(N-acetyl-L-cysteinate) with carbon nanotube (CNT)is investigated by Quantum chemical ab initio calculations at FIF/ (LanL2DZ+STO-3G) and HF/(LanL2DZ+6-31G) levels in gas phase and solution. The solvent effect is taken into account viathe self-consistent reaction field (SCRF) method. Carbon nanotubes can act as a suitable drugdelivery vehicle for inte...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 1996