Related papers: Structural anomalies for a three dimensional isotr…
We find in a model system of thermotropic liquid crystals that the translational diffusion coefficient parallel to the director $D_{\parallel}$ first increases and then decreases as temperature drops through the nematic phase, and this…
This paper explores how competing interactions in the intermolecular potential of fluids affect their structural transitions. This study employs a versatile potential model with a hard core followed by two constant steps, representing wells…
Inelastic neutron scattering is used to measure the temperature dependent phonon dispersion in Ca$_{2-x}$Sr$_{x}$RuO$_{4}$ ($x=0.4$, 0.6). The in-plane $\Sigma_{4}$ octahedral tilt mode softens significantly at the zone boundary of the high…
We have investigated temperature trends of the microscopic structure of the SPC/E and TIP4P-Ew water models in terms of the pair distribution functions, coordination numbers, the average number of hydrogen bonds, the distribution of bonding…
We report results of long timescale adaptive kinetic Monte Carlo simulations aimed at identifying possible molecular reordering processes on both proton-disordered and ordered (Fletcher) basal plane (0001) surfaces of hexagonal ice. The…
We suggest and implement an approach for the bottom-up description of systems undergoing large-scale structural changes and chemical transformations from dynamic atomically resolved imaging data, where only partial or uncertain data on…
Several rare earth magnetic pyrochlore materials are well modeled by a spin-1/2 quantum Hamiltonian with anisotropic exchange parameters Js. For the Er2Ti2O7 material, the Js were recently determined from high-field inelastic neutron…
We show that a system of particles interacting through the exp-6 pair potential, commonly used to describe effective interatomic forces under high compression, exhibits anomalous melting features such as reentrant melting and a rich solid…
We study by molecular dynamics simulations the thermodynamics of an anomalous fluid confined in a slit pore with one wall structured and attractive and another unstructured and repulsive. We find that the phase diagram of the homogeneous…
We have studied the structure and thermodynamic properties of isotropic three-dimensional core-softened fluid by using the second-order Ornstein-Zernike integral equations completed by the hypernetted chain and Percus-Yevick closures. The…
We study a chaotic particle-conserving kinetically constrained model, with a single parameter which allows us to break reflection symmetry. Through extensive numerical simulations we find that the domain wall state shows a variety of…
By molecular dynamics (MD) simulation of the one-component Dzugutov liquid in a metastable equilibrium supercooled state approaching the glass transition, we investigate the structural properties of highly mobile particles moving in strings…
We examine a two-dimensional nonequilibrium lattice model where particles adsorb at empty sites and desorb when the number of neighbouring particles is greater than a given threshold. In a certain range of parameters the model exhibits…
The viscosity of AOT/water/decane water-in-oil microemulsions exhibits a well-known maximum as a function of water/AOT molar ratio, which is usually attributed to increased attractions among nearly spherical droplets. The maximum can be…
We study the thermodynamical properties of compressed baryonic matter with strangeness within non-relativistic energy density functional models with a particular emphasis on possible phase transitions found earlier for a simple…
We report molecular dynamics calculations on two-component, cold (1.2 > T > 0.56 in natural units), three-dimensional Lennard-Jones fluids. Our system was small (7813 A, 7812 B particles), dense (N/V = 1.30), and distinctly finite (L \times…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
Using a modified Lennard-Jones model for elliptic particles and spherical impurities, we present results of molecular dynamics simulation in two dimensions. In one-component systems of elliptic particles, we find an orientation phase…
The mid-infrared heating of interfacial water with different initial temperatures is studied using non-equilibrium molecular dynamics simulation. It is found that under the irradiation of a pulse at 3360-3380 $cm^{-1}$ the two-dimensional…