Related papers: Prediction of polymer mixture compatibility by Mon…
Reaction and elastic differential cross sections are calculated for light nuclei in the framework of the Glauber theory. The optical phase-shift function is evaluated by Monte Carlo integration. This enables us to use the most accurate wave…
Multicomponent systems are ubiquitous in nature and industry. While the physics of few-component liquid mixtures (i.e., binary and ternary ones) is well-understood and routinely taught in undergraduate courses, the thermodynamic and kinetic…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
We analyze diffusion of small particles in a solid polymeric medium taking into account a short range particle-polymer interaction. The system is modeled by a particle diffusion on a ternary lattice where the sites occupied by polymer…
We calculate the pair correlation function of an interacting Bose gas in a harmonic trap directly via Path Integral Quantum Monte Carlo simulation for various temperatures and compare the numerical result with simple approximative…
The dynamics of an interacting Fermi gas of atoms at sufficiently high temperatures can be efficiently studied via a numerical simulation of the Boltzmann equation. In this work we describe in detail the setup we used recently to study the…
We have designed an improved algorithm that enables us to simulate the chemistry of cold dense interstellar clouds with a full gas-grain reaction network. The chemistry is treated by a unified microscopic-macroscopic Monte Carlo approach…
We present a Monte Carlo study of the finite temperature properties of an extended Hubbard-Peierls model describing one dimensional $\pi$-conjugated polymers. The model incorporates electron-phonon and hyperfine interaction and it is solved…
Microgels made of poly(N-isopropylacrylamide) are the prototype of soft, thermoresponsive particles widely used to study fundamental problems in condensed matter physics. However, their internal structure is far from homogeneous, and…
Local chain structure and local environment play an important role in the dynamics of polymer chains in miscible blends. In general, the friction coefficients that describe the segmental dynamics of the two components in a blend differ from…
Hydrogen bonding plays a role in the microphase separation behavior of many block copolymers, such as those used in lithography, where the stronger interactions due to H-bonding can lead to a smaller period for the self-assembled…
The liquid crystalline model biomembrane system consisting of a stack of interacting membranes is studied by the newly developed Fourier Monte Carlo simulation technique. In comparison to perturbation theory, substantial quantitative…
We study a trapped system of fermions with an attractive zero-range two-body interaction using the Shell-Model Monte Carlo method. The method provides {\em ab initio} results in the low $N$ limit where mean-field theory is not applicable.…
We study a one-dimensional two-component Fermi gas in a harmonic trapping potential using finite temperature lattice quantum Monte Carlo methods. We are able to compute observables in the canonical ensemble via an efficient projective…
We have used the Monte Carlo (MC) simulation method with Metropolis algorithm to study the finite temperature phase transition properties of a binary alloy spherical nanoparticle with radius $r$ of the type $A_{p}B_{1-p}$. The system…
Quantitative theory of interbilayer interactions is essential to interpret x-ray scattering data and to elucidate these interactions for biologically relevant systems. For this purpose Monte Carlo simulations have been performed to obtain…
Molecular dynamics simulations and integral equation calculations of a simple equimolar mixture of diatomic molecules and monomers interacting via attractive and repulsive short-range potentials show the existence of pattern formation…
A mixture of spin-polarized light and heavy fermionic atoms on a finite size 2D optical lattice is considered at various temperatures and values of the coupling between the two atomic species. In the case, where the heavy atoms are immobile…
We calculate the equation of state of a two-component Fermi gas with attractive short-range interspecies interactions using the fixed-node diffusion Monte Carlo method. The interaction strength is varied over a wide range by tuning the…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…