نتایج جستجو برای: partial charge density

تعداد نتایج: 752104  

In this paper, we have obtained and presented new relativistic stellar configurations considering an anisotropic fluid distribution with a charge distribution and a gravitational potential Z(x) that depends on an adjustable parameter. The quadratic equation of state based on Feroze and Siddiqui viewpoint is used for the matter distribution. The new solutions can be written in terms of elementar...

Gholarn Hossein Shafiee Hadi Shafice Jamshid Najafpour Seyed Abdolreza Sadjadi

It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. Fordemonstrating the generality of bonding schemes in QTA IM, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...

The binding data for the interaction of SDS with HI, in aqueous solution at various ionic strengths have been measured by equlibrium dialysis, and investigated spectroscapicaliy. The effect of charge density on the interaction is shown to be of considerable interest. The presence of NaCl causes conformational changes on the structure of HI; whereas this phenomena seems to become more intens...

Journal: Journal of Nanoanalysis 2019

Density functional theory calculations were carried out to investigate the structural and electronicproperties of the adsorption of O3 molecules on AlP-codoped monolayers to fully exploit the gas sensingcapability of these two-dimensional materials. Various adsorption sites of O3 molecule on the considerednanosheets were examined in detail. The side oxygen atoms of the O3 mole...

2013
Wenping Sun Mingfei Liu Shi Feng Wei Liu Hyeon Cheol Park Meilin Liu

An asymmetric cell based on a proton conductor, BaZr0.1Ce0.7Y0.1Yb0.1O3 d (BZCYYb), with a welldefined patterned Pt electrode was prepared to study the kinetics and mechanism of the hydrogen oxidation reaction under typical conditions for fuel cell operation and hydrogen separation, including operating temperature and hydrogen partial pressure. Steady-state polarization curves were carefully an...

2013
Louis P. Lee Daniel J. Cole Chris-Kriton Skylaris William L. Jorgensen Mike C. Payne

Atomic partial charges for use in traditional force fields for biomolecular simulation are often fit to the electrostatic potentials of small molecules and, hence, neglect large-scale electronic polarization. On the other hand, recent advances in atoms-in-molecule charge derivation schemes show promise for use in flexible force fields but are limited in size by the underlying quantum mechanical...

2002
H. Weick A. H. Sørensen H. Geissel C. Scheidenberger

The energy-loss straggling of partially ionized heavy ions is determined by the stochastic fluctuations of the energy loss in atomic collisions remaining in a fixed charge state, (collisional straggling) and by the influence of charge-state fluctuations (charge-exchange straggling) [1, 2]. Besides the charge-changing cross sections the charge-exchange straggling depends critically on the differ...

Journal: :Langmuir : the ACS journal of surfaces and colloids 2006
Julia Kunze Jay Leitch Adrian L Schwan Robert J Faragher Renate Naumann Stefan Schiller Wolfgang Knoll John R Dutcher Jacek Lipkowski

For a monolayer of 2,3-di-phytanyl-sn-glycerol-1-tetraethylene glycol-D,L-a-lipoic acid ester lipid (DPTL) self-assembled (SAM) at a gold electrode surface we propose a new method to determine the charge number per adsorbed molecule and the packing density (area per molecule) in the monolayer. The method relies on chronocoulometry to measure the charge density at the SAM covered gold electrode ...

Estimating the costs of blasting operations is an important parameter in open-pit mining. Blasting and rock fragmentation depend on two groups of variables. The first group consists of mass properties, which are uncontrollable, and the second one is the drill-and-blast design parameters, which can be controlled and optimized. The design parameters include burden, spacing, hole length, hole diam...

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