Related papers: Molecular dynamics simulation of the order-disorde…
We consider an off-lattice liquid crystal pair potential in strictly two dimensions. The potential is purely repulsive and short-ranged. Nevertheless, by means of a single parameter in the potential, the system is shown to undergo a…
Molecular dynamic simulations are used to study the heating of a gold nanorod of 2624 atoms. We show that roughening of surface {110} facets leads to a shape transformation and structural rearrangement of surface and bulk atoms in the rod,…
Predicting the electrical properties of organic molecular crystals (OMCs) is challenging due to their complex crystal structures and electron-phonon (e-ph) interactions. Charge transport in OMCs is conventionally categorized into two…
We introduce a Phase Field Crystal (PFC) model for particles with n-fold rotational symmetry in two dimensions. Our approach is based on a free energy functional that depends on the reduced one-particle density, the strength of the…
We analyze a system of polar molecules in a one-dimensional optical lattice. By controlling the internal structure of the polar molecules with static electric and microwave fields, we demonstrate the appearance of a quantum phase transition…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
Quantum-mechanical molecular-dynamics simulations are carried out to explore possible precursor states of nano-polycrystalline diamond, a novel ultra-hard material produced directly from graphite. Large-scale simulation with 10^5 atoms is…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
While fluids near a solid surface are at the core of applications in energy storage/conversion, electrochemistry/electrowetting and adsorption/catalysis, their nanoscale behavior remains only partially deciphered. Beyond conventional…
Strontium titanate (SrTiO3) is regarded as an essential material for oxide electronics. One of its many remarkable features is subtle structural phase transition, driven by antiferrodistortive lattice mode, from a high-temperature cubic…
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamic simulations performed with a simple pairwise interatomic potential of the Born-Mayer-Huggings form. Our results obtained under conditions…
Nanometer copper ferrite, as a kind of nanometer particle with catalytic activity, and its photothermal and magnetothermal effects as ferrite, can be widely used in different fields. It is a general way to obtain the nano effect of the…
Molecular dynamics (MD) simulations were conducted using the generalized replica exchange method (gREM) on the 4-cyano-4$^{\prime}$-$n$-alkylbiphenyl ($n$CB) system with $n=5$, 6, 7, and 8, which exhibits a nematic-isotropic (NI) phase…
The effects of cobalt incorporation in spherical heterostructured iron oxide nanocrystals (NCs) of sub-critical size have been explored by colloidal chemistry methods. Synchrotron X-ray total scattering methods suggest that cobalt (Co)…
We present a simple model to study the electron doped manganese perovskites. The model considers the competition between double exchange mechanism for itinerant electrons and antiferromagnetic superexchange interaction for localized…
Using direct variational method with 2-parametric trial function and Landau-Ginzburg-Devonshire thermodynamical approach, we derived analytical expressions for polarization spatial redistribution in the ferroelectrics caused by the biased…
Motivated by recent experiments, the isotropic-nematic phase transition in chromonic liquid crystals is studied. As temperature decreases, nematic nuclei nucleate, grow, and coalesce, giving rise to tactoid microstructures in an isotropic…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
We develop a lattice model for the splay flexoelectric effect in nematic liquid crystals. In this model, each lattice site has a spin representing the local molecular orientation, and the interaction between neighboring spins represents…
An overview of results of models of coupled quantum rotors is presented. We focus on rotors with dipolar and quadrupolar potentials in two and three dimensions, potentials which correspond to approximate descriptions of real molecules…