Related papers: Prediction of polymer mixture compatibility by Mon…
We combine ab initio path integral Monte Carlo (PIMC) simulations with fixed ion configurations from density functional theory molecular dynamics (DFT-MD) simulations to solve the electronic problem for hydrogen under warm dense matter…
We present a new Monte-Carlo method for estimating the chemical potential of model polymer systems. The method is based upon the gradual insertion of a penetrable `ghost' polymer into the system and is effective for large chain lengths and…
As potential progenitors of several exotic phenomena including gravitational wave sources, magnetic stars, and Be stars, close massive binary systems probe a crucial area of the parameter space in massive star evolution. Despite the…
In this work we used dissipative particle dynamics simulations to study the copolymerization process in the presence of spatial heterogeneities caused by incompatibility between polymerizing monomers. The polymer sequence details as well as…
We perform molecular-dynamics simulations for polymer melts of the coarse-grained polyvinyl alcohol model that crystallizes upon slow cooling. To establish the properties of its high temperature liquid state as a reference point, we…
We perform the finite-temperature determinant quantum Monte Carlo simulation for the attractive Hubbard model on the half-filled bilayer square lattice. Recent progress on optical lattice experiments lead us to investigate various…
Spherically symmetric equal mass star clusters containing a large amount of primordial binaries are studied using a hybrid method, consisting of a gas dynamical model for single stars and a Monte Carlo treatment for relaxation of binaries…
We investigate correlations in the fragment momentum distribution due to the propagation of fragments under the influence of their mutual Coulomb field, after the breakup of an excited nuclear source.The magnitude of the effects on the…
We apply a diagrammatic Monte Carlo method to the problem of an impurity interacting resonantly with a homogeneous Fermi bath for a quasi-two-dimensional setup. Notwithstanding the series divergence, we can show numerically that the three…
Monte Carlo simulations of coarse-grained polymers provide a useful tool to deepen the understanding of conformational and statistical properties of polymers both in physical as well as in biological systems. In this study we sample compact…
We study the properties of the two-dimensional Fermi polaron model in which an impurity attractively interacts with a Fermi sea of particles in the zero-range limit. We use a diagrammatic Monte Carlo (DiagMC) method which allows us to…
In this work we introduce the Dual Boson Diagrammatic Monte Carlo technique for strongly interacting electronic systems. This method combines the strength of dynamical mean-filed theory for non-perturbative description of local correlations…
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The…
We introduce a powerful Monte Carlo (MC) algorithm for the atomistic simulation of bulk models of oligo- and poly-thiophenes by redesigning MC moves originally developed for considerably simpler polymer structures and architectures, such as…
Theoretical work has shed light on the phase behavior of idealized mixtures of many components with random interactions. But typical mixtures interact through particular physical features, leading to a structured, non-random interaction…
A co-polycondensation reaction is discussed analytically and by Monte-Carlo simulations where two reactive units compete for reactions with an alternating third reactive unit, whereby irreversible reactions replace bonds which are able to…
The S=1/2 Heisenberg chain with bond alternation and randomness of antiferromagnetic (AFM) and ferromagnetic (FM) interactions is investigated by quantum Monte Carlo simulations of loop/cluster algorithm. Our results have shown interesting…
We present a systematic investigation of attractive binary mixtures in presence of both spin- and mass-imbalance in one dimensional setups described by the Hubbard model. After discussing typical cold atomic experimental realizations and…
Non-equilibrium effects are studied using a full Lorentz-invariant formalism. Our analysis shows that in reactions considered here, no global or local equilibrium is reached. The heavier masses are found to be equilibrated more than the…
Compared to pure fluids, binary mixtures display a very diverse phase behavior, which depends sensitively on the parameters of the microscopic potential. Here we investigate the phase diagrams of simple model mixtures by use of a…