相关论文: Conformational properties of neutral and charged a…

We analyse the nature of the confinement of an infinitely long (and finite) linear semiflexible homo-polymer chain confined in between two geometrical constraints (A&B) under good solvent condition in two dimensions. The constraints are…

We use computer simulations to investigate the stability of a two-component polymer brush de-mixing on a curved template into phases of different morphological properties. It has been previously shown via molecular dynamics simulations that…

Owing to its peculiar energy dispersion, the quantum capacitance property of graphene can be exploited in a two-dimensional layered capacitor configuration. Using graphene and boron nitride respectively as the electrodes and the insulating…

Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to…

Disconnectivity graphs are used to characterize the potential energy surfaces of Lennard-Jones clusters containing 13, 19, 31, 38, 55 and 75 atoms. This set includes members which exhibit either one or two `funnels' whose low-energy regions…

Surface energy is a fundamental property of materials and is particularly important in describing nanomaterials where atoms or molecules at the surface constitute a large fraction of the material. Traditionally, surface energy is considered…

Surface energy is fundamental in controlling surface properties and surface-driven processes like heterogeneous catalysis, as adsorption energy is. It is thus crucial to establish an effective scheme to determine surface energy and its…

By breaking both the axial and the spatial reflection symmetries, we develop multidimensionally constrained relativistic mean field (MDC-RMF) models. The nuclear shape is assumed to be invariant under the reversion of $x$ and $y$ axes,…

The classical approach to protein folding inspired by statistical mechanics avoids the high dimensional structure of the conformation space by using effective coordinates. Here we introduce a network approach to capture the statistical…

We study the thermodynamic behavior of a model protein with 54 amino acids that is designed to form a three-helix bundle in its native state. The model contains three types of amino acids and five to six atoms per amino acid, and has the…

The nuclear level densities and level-density parameters in fissioning nuclei at their saddle points of fission barriers - $a_{f}$, as well as those for neutron - $a_{n}$, proton - $a_{p}$ , and $\alpha$-particle - $a_{\alpha}$ emission…

Graphite may be viewed as a low-surface-energy carbon allotrope with little layer-layer interaction. Other low-surface-energy allotropes but with much stronger layer-layer interaction may also exist. Here, we report a first-principles…

Amphiphiles are molecules which have both hydrophilic and hydrophobic parts. In water- and/or oil-like solvent, they self-assemble into extended sheet-like structures due to the hydrophobic effect. The free energy of an amphiphilic system…

We show that a tight-binding one-dimensional chain composed of interacting and non-interacting atomic sites can exhibit multiple mobility edges at different values of carrier energy in presence of external electric field. Within a mean…

We derive a formally simple approximate analytical solution to the Poisson-Boltzmann equation for the spherical system via a geometric mapping. Its regime of applicability in the parameter space of the spherical radius and the surface…

Modeling deformation twin nucleation in magnesium has proven to be a challenging task. In particular, the absence of a heterogeneous twin nucleation model which provides accurate energetic descriptions for twin-related structures belies a…

In this paper, we have studied the energy spectra and B(E2) transition probabilities of 124-130Ba isotopes in the shape phase transition region between the spherical and gamma unstable deformed shapes. We have used a transitional…

We derive the energy of the surface between the normal and superfluid components of a mixed phase of a system composed of two particle species with different densities. The surface energy is obtained by the integration of the free energy…

Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…

In order to better understand the occurrence of phase transitions, we adopt an approach based on the study of energy landscapes: The relation between stationary points of the potential energy landscape of a classical many-particle system…