in this paper the density and temperature dependencies of surface tension are investigated. using the lennard-jones (12,6), as an effective pair interaction potential, a linear expression is derived for isotherms of g /r2  versus r2 for some normal and chlorofluorocarbons (cfcs) fluids, where  is surface tension and r = 1/v is molar density. the linearity behavior of the derived equation is wel...

in this study, a method for determining the location and extent of myocardial infarction using body surface potential map data that is obtained from physionet challenge 2007 database has been suggested. this data is related to four patients with myocardial infarction that we used from two patients as training set to determine rules, and from two other patients for testing set and the conclusion...

Nanoscience, Nanotechnology, and Molecular machines have triggered the scientists of wide-ranging disciplines alike for decades now, offered most innovative technologies to maneuver nanoscale devices molecule by molecule. In this arena nano-metric world, strategical laboratorial syntheses & computational designations prototype molecules/nanomaterials probable techniques their effective func...

While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons interact with other phonons or with other excitations. We shall see that the phonon-phonon interactions give rise to interesting couplingproblems, and essentially...

the b3lyp/6-31++g** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, c20 (cage), c20 (bowl), c19si (bowl, penta), c19si (bowl, hexa). the h2 molecule is set as adsorbed in the distance of 3å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

Photochemical reactions may be classified as adiabatic or as diabatic whether the chemical change occurs on the same potential energy surface or not. In the adiabatic cases deexcitation occurs either in the reactant (I) or in the product (II) while in the diabatic case it occurs in between them (III). The potential energy surfaces of polyatomic systems are discussed in relation to photochemistr...

Effective interatomic potentials are frequently utilized for large-scale simulations of materials. In this work, we generate an effective interatomic potential, with Niobium as an example, using the force-matching method derived from a material database which is created by the first-principle molecular dynamics. It is found that the potentials constructed in the present work are more transferab...

Background: Radiation-induced molecular changes on the endothelial surface of brain arteriovenous malformations (AVM) may be used as markers for specific vascular targeting agents. In this study, we examined the level of expression of platelet endothelial cell adhesion molecule-1 (PECAM-1) on brain endothelial cell surface after radiation treatment, with the aim of targeting the radiation-induc...

The literature on gas phase nucleophilic substitution reactions at aliphatic carbon has been reviewed. The emphasis has been on journal articles published in the period 1990–2001. The present review outlines our current understanding of concepts such as potential energy surfaces, structure–energy relationships, microsolvation, and dynamical and mechanistic details based on both experimental and...

We report second and third virial coefficients for the system CO2-H2O, calculated via cluster integrals using quantitative molecular models taken from the literature. Considered models include (1) fits to highly accurate ab initio calculations of the potential energy surfaces, and (2) semi-empirical Gaussian Charge Polarizable Models (GCPM). Three-body effects are found to be essential for obta...