نتایج جستجو برای: van der waals complexes

تعداد نتایج: 338582  

Journal: :Journal of physics. Condensed matter : an Institute of Physics journal 2012
John P Perdew Jianmin Tao Pan Hao Adrienn Ruzsinszky Gábor I Csonka J M Pitarke

Fullerene molecules such as C(60) are large nearly spherical shells of carbon atoms. Pairs of such molecules have a strong long-range van der Waals attraction that can produce scattering or binding into molecular crystals. A simplified classical-electrodynamics model for a fullerene is a spherical metal shell, with uniform electron density confined between outer and inner radii (just as a simpl...

Journal: :The journal of physical chemistry. A 2006
Yan Zhao Donald G Truhlar

Recent interest in the application of density functional theory prompted us to test various functionals for the van der Waals interactions in the rare-gas dimers, the alkaline-earth metal dimers, zinc dimer, and zinc-rare-gas dimers. In the present study, we report such tests for 18 DFT functionals, including both some very recent functionals and some well-established older ones. We draw the fo...

2005
S. Capozziello V. F. Cardone S. Carloni S. De Martino M. Falanga A. Troisi M. Bruni

We discuss an alternative approach to quintessence modifying the usual equation of state of the cosmological fluid in order to see if going further than the approximation of perfect fluid allows to better reproduce the available data. We consider a cosmological model comprising only two fluids, namely baryons (modelled as dust) and dark matter with a Van der Waals equation of state. First, the ...

Journal: :Nano letters 2015
Akihiro Kushima Xiaofeng Qian Peng Zhao Sulin Zhang Ju Li

Dislocations are topological line defects in three-dimensional crystals. Same-sign dislocations repel according to Frank's rule |b1 + b2|(2) > |b1|(2) + |b2|(2). This rule is broken for dislocations in van der Waals (vdW) layers, which possess crystallographic Burgers vector as ordinary dislocations but feature "surface ripples" due to the ease of bending and weak vdW adhesion of the atomic lay...

2009
William G. Hoover

The quantitative thermodynamic effect of adding a weak, long-range attraction to inverse-power repUlsive potentials is studied. The resulting phase diagrams exhibit two fluid phases and a solid phase. a critical point, a triple point, and, for sufficiently soft repulsions, an additional solid phase with an additional triple point. The effects of attractions other than van der Waals' are studied...

In this letter, we consider static black hole in f(R) gravity.We take advantage from corrected entropy and temperature and investigate such black hole. Finally, we study the $ P - V $ critically and phase transition of corrected black hole with respect to entropy and temperature. Here also, we obtain the heat capacity for the static black hole in $ f(R) $ gravity. This calculation help us...

سید رسول نوریان, , غلامعباس پارسافر, ,

  Some new equations of state which are derived for dense fluids in recent years, namely the linear isotherm regularity (LIR), the dense system equation of state (DSEOS), Inm-Song-Mason equation of state (ISM), and a newly derived semi-emperical equation of state have been used to investigate the common intersection point of isobaric expansivity in αp dense fluids. We have shown that the accura...

Human serum albumin (HSA) is the most abundant protein in the blood plasma. Molecular dynamics simulations of subdomain IIA of HSA and its complex with salicylic acid (SAL) were performed to investigate structural changes induced by the ligand binding. To estimate the binding affinity of SAL molecule to subdomains IB and IIA in HSA protein, binding free energies were calculated using the Molecu...

Iffat R. Arisa

The internal structure of a molecule can be presented in terms of intra-molecular (i.e., inter atomic)and inter-molecular energies such as van der Waals, bond and bending, torsion, and inversion energy.In this study, changes in molecular energies of individual asphalt components are evaluated as afunction of physical aging factors. The factors for physical aging such as temperature and pressure...

نمودار تعداد نتایج جستجو در هر سال

با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید