Search results for "electrostatic"

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

2013

The cooperative effects of hydrogen bonding in small water clus- ters (H2O)n (n = 3-6) have been studied by using the partition of the electronic energy in accordance with the interact- ing quantum atoms (IQA) approach. The IQA energy splitting is comple- mented by a topological analysis of the electron density (1(r)) compliant with the quantum theory of atoms-in-mole- cules (QTAIM) and the calculation of electrostatic interactions by using one- and two-electron integrals, thereby avoiding convergence issues inherent to a multipolar expansion. The results show that the cooperative effects of hy- drogen bonding in small water clusters arise from a compromise between: 1) the deformation energ…

Similarities and differences between crystal and enzyme environmental effects on the electron density of drug molecules

2021

Abstract The crystal interaction density is generally assumed to be a suitable measure of the polarization of a low‐molecular weight ligand inside an enzyme, but this approximation has seldomly been tested and has never been quantified before. In this study, we compare the crystal interaction density and the interaction electrostatic potential for a model compound of loxistatin acid (E64c) with those inside cathepsin B, in solution, and in vacuum. We apply QM/MM calculations and experimental quantum crystallography to show that the crystal interaction density is indeed very similar to the enzyme interaction density. Less than 0.1 e are shifted between these two environments in total. Howeve…

Ettringite surface chemistry: Interplay of electrostatic and ion specificity

2011

International audience; This paper presents a detailed experimental study combined with Monte Carlo (MC) simulations within the primitive model of the physical chemistry at the ettringite-water interface over a wide range of pH and bulk conditions for which ettringite exists thanks to its solubility in aqueous solutions. Ettringite, which is an important phase in hydrated cement-based systems, bears a permanent and positive structural charge. In contrast with previous studies, electrokinetic measurements together with the careful chemical analysis of the equilibrium solutions of the dispersions have brought strong support to designate sulfate as being the ion determining the potential. Simu…

Electrophoresis of colloidal dispersions in the low-salt regime

2007

We study the electrophoretic mobility of spherical charged colloids in a low-salt suspension as a function of the colloidal concentration. Using an effective particle charge and a reduced screening parameter, we map the data for systems with different particle charges and sizes, including numerical simulation data with full electrostatics and hydrodynamics and experimental data for latex dispersions, on a single master curve. We observe two different volume fraction-dependent regimes for the electrophoretic mobility that can be explained in terms of the static properties of the ionic double layer.

Electrostatic synchronous generator model of an Inverter-Based Distributed Generators

2015

In this paper, the idea of modelling the Inverter-Based Distributed Generators by using the concept of Electrostatic synchronous machines is discussed. A mathematical model of the inverter has been established which depends on the dc bus voltage, modulation index and frequency of the system. Two mathematical models have been developed: a small signal model and a steady-state model. These mathematical models will be helpful in studying the stability of a microgrid; especially when studying the transient stability performance of on-grid operation of converter-based distributed generator with multi-machine microgrid. Simulation results using Matlab/Simulink are carried out.

Mathematical modelling of an inverter-based distributed generator

2016

In this paper, a modeling approach of a three phase power inverter based on an electrostatic synchronous machine is presented. By the proposed approach, any inverter-based distributed generator in a microgrid can be replaced by an equivalent electrostatic machine. This paper aims to promote the use of the proposed modeling approach in the analysis of microgrid stability. Thanks to the proposed modeling approach, transient performances of on-grid operation of converter-based distributed generators could be easily analyzed by multi-machine models. Parameters of the equivalent synchronous electrostatic machine model are derived to achieve equivalence with the inverter model. Small signal model…

Modeling and simulation of a VCM micromotor and its potential applications

2013

This paper presents the modeling and simulation of a VCM electrostatic micromotor with a new FEM analysis and implementation method, in order to determine the electrical parameters of the model and the generated electrostatic torque. Both the modeling and the simulation have been achieved using several software programs. In particular, the geometric model created with AUTOCAD has been imported to the FEMM program for the finite-element-method analysis. Then, with the LUA and MATLAB simulation programs, the parameters of the model and the related electrostatic torque have been calculated. The results obtained from this work have been compared with those reported in other scientific papers, s…

Actual physical and chemical problems of ferroelectrics

1991

Controlling Molecular Self-Assembly on an Insulating Surface by Rationally Designing an Efficient Anchor Functionality That Maintains Structural Flex…

2013

Molecular self-assembly on surfaces is dictated by the delicate balance between intermolecular and molecule-surface interactions. For many insulating surfaces, however, the molecule-surface interactions are weak and rather unspecific. Enhancing these interactions, on the other hand, often puts a severe limit on the achievable structural variety. To grasp the full potential of molecular self-assembly on these application-relevant substrates, therefore, requires strategies for anchoring the molecular building blocks toward the surface in a way that maintains flexibility in terms of intermolecular interaction and relative molecule orientation. Here, we report the design of a site-specific anch…

CFD modelling of flue gas particulates in a biomass fired stove with electrostatic precipitation

2013

Abstract The biomass fired stoves have been used in medium and large scales applications from several years and are utilizing electrostatic precipitator technology. Biomass based technologies are considered as renewable energy source and less harmful to the environment. The combustion of biomass generates a high concentration of flue gas particulates. The most of the flue gas particulates in the exhaust gas can be filtered through an electrostatic precipitator. In this work, a computational fluid dynamic (CFD) model has been developed for analysing the trajectory of particulates in a small scale domestic stove using biomass material. It is considered that electrostatic precipitator is based…