Related papers: Orientational melting of two-shell carbon nanopart…
Deformations of single-wall carbon nanotubes are investigated within the tight-binding model with deformation-dependent hopping energies. We show that the nanotubes tend to twist and shrink spontaneously at zero temperature. The explicit…
In order to provide a microscopic description of levels and E2 transitions in rapidly rotating nuclei with internal excitation energy up to a few MeV, use is made of a shell model which combines the cranked Nilsson mean-field and the…
Molecular dynamics simulations are carried out to study the translational and rotational diffusion of a single Janus particle immersed in a dense Lennard-Jones fluid. We consider a spherical particle with two hemispheres of different…
The diffusion of a Janus rod-shaped nanoparticle in a dense Lennard-Jones fluid is studied using molecular dynamics (MD) simulations. The Janus particle is modeled as a rigid cylinder whose atoms on each half-side have different interaction…
When fluids of anisotropic molecules are placed in temperature gradients, the molecules may align themselves along the gradient: this is called thermo-orientation. We discuss the theory of this effect in a fluid of particles that interact…
We perform molecular dynamics and Monte Carlo simulations of two-dimensional melting with dipole-dipole interactions. Both static and dynamic behaviors are examined. In the isotropic liquid phase, the bond orientational correlation length 6…
We investigate the dynamics of a needle in a two-dimensional bath composed of thermalized point particles. Collisions between the needle and points are inelastic and characterized by a normal restitution coefficient $\alpha<1$. By using the…
We investigate evolution of the intracluster medium (ICM), considering the relaxation process between the ions and electrons. According to the standard scenario of structure formation, ICM is heated by the shock in the accretion flow to the…
This paper examines the effect of temperature on the structural stability and mechanical properties of 20 layered (10,10) single walled carbon nanotubes (SWCNTs) under tensile loading using an O(N) tight binding molecular dynamics (TBMD)…
The time sequences of the molecular dynamics simulation for the folding process of a protein is analyzed with the inherent structure landscape which focuses on configurational dynamics of the system. Time dependent energy and entropy for…
The structure of Na0.5CoO2, the low temperature insulator that separates the magnetic and superconducting regions in the NaxCoO2.yH2O phase diagram, is studied by high resolution powder neutron diffraction at temperatures between 10 and 300…
Kinetic temperature is a fundamental parameter in molecular clouds. Symmetric top molecules, such as NH$_3$ and CH$_3$CCH, are often used as thermometers. However, at high temperatures, NH$_3$(2,2) can be collisionally excited to…
We perform molecular dynamics simulations to understand the translational and rotational diffusion of Janus nanoparticles at the interface between two immiscible fluids. Considering spherical particles with different affinity to fluid…
Any evolving system can change of state via thermal mechanisms (hopping a barrier) or via quantum tunneling. Most of the time, efficient classical mechanisms dominate at high temperatures. This is why an increase of the temperature can…
The nuclear photo-emulsion technique is used to study the information carried by the medium energy nucleons produced in heavy ion collisions. Multiplicity, energies as well as the angular distribution of this type of particles are measured.…
We present classical trajectory calculations of the rotational vibrational scattering of a non-rigid methane molecule from a Ni(111) surface. Energy dissipation and scattering angles have been studied as a function of the translational…
We use molecular dynamics simulations to probe the rotational dynamics of the SPC/E model of water for a range of temperatures down to 200 K, 13 K above to the mode coupling temperature. We find that rotational dynamics is spatially…
Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary binding sites for H$_2$ were confirmed. The low-lying…
Ionization threshold energies of Al$_n$ (n=32-95) nanoclusters are determined by laser ionization of free neutral metal clusters thermalized to several temperatures in the range from 65 K to 230 K. The photoion yield curves of cold clusters…
Non-central heavy ion collisions lead to the production of a quark gluon plasma with angular momentum. We investigate, using holographic AdS/QCD models, how does rotation of the medium affects the confinement/deconfinement transition…