Related papers: Molecular Dynamics and Monte-Carlo Simulations of …
These are lecture notes of a course that I gave to people doing research for their Ph.D. thesis in theoretical chemistry or spectroscopy. The course was given on December 9-13, 2002, in Han-sur-Lesse, Belgium. The lecture notes start with…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…
Lecture notes for LES HOUCHES 2002 SUMMER SCHOOL - SESSION LXXVII on SLOW RELAXATIONS AND NONEQUILIBRIUM DYNAMICS IN CONDENSED MATTER; Les Houches: July 1-26, 2002
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
A brief overview of hep-th/0201028 prepared for NATO Advanced Study Institute and EC Summer School on Progress in String, Field and Particle Theory, Cargese, Corsica, France, 25 June - 11 July 2002.
Lectures deliverd at the NATO Advanced Study Institute on QCD Perspectives on Hot and Dense Matter, Cargese, Aug. 6 - 18, 2001. Dedicated to the memory of Dominique Vautherin.
In this work, we study the equiatomic quaternary Heusler Alloy CoFeCrP using two methods: DFT and Monte Carlo simulations. The DFT method allowed us to illustrate the structural, electronic and magnetic properties of this alloy. The ground…
Industrial polymeric materials often rely on antioxidants to achieve long-term reliability. Previous studies have frequently discussed the stabilization effect in the presence of macroscopic additive migration. However, the micro- to…
Employing a simple hydrophobic-polar heteropolymer model, we compare thermodynamic quantities obtained from Andersen and Nose-Hoover molecular dynamics as well as replica-exchange Monte Carlo methods. We find qualitative correspondence in…
In the last years there has been a great interest in magnetic systems formed by a cluster of transition metal ions covalently bonded via superexchange bridges, embedded in a large organic molecule. Following the synthesis and the structural…
Two coarse-grained models for polymer chains in dense glass-forming polymer melts are studied by computer simulation: the bond-fluctuation model on a simple cubic lattice, where a bond-length potential favors long bonds, is treated by…
We perform simulations to numerically study the writhe distribution of a stiff polymer. We compare with analytic results of Bouchiat and Mezard (PRL 80 1556- (1998); cond-mat/9706050).
In the last years there has been a great interest in magnetic systems formed by a cluster of transition metal ions covalently bonded via superexchange bridges, embedded in a large organic molecule. Following the synthesis and the structural…
The miscibility in several polymer blend mixtures (polymethylmethacrylate/polystyrene, (1,4-cis) polyisoprene/polystyrene, and polymethylmethacrylate/polyoxyethylene) has been investigated using Molecular Dynamics simulations for atomistic…
The coil-globule transition has been studied for A-B copolymer chains both by means of lattice Monte Carlo simulations using bond fluctuation algorithm and by a numerical self-consistent field method. Copolymer chains of fixed length with A…
We investigate operator dynamics and entanglement growth in dual-unitary circuits, a class of locally scrambled quantum systems that enables efficient simulation beyond the exponential complexity of the Hilbert space. By mapping the…
New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…
Pt-based bimetallic nanoparticles have attracted significant attention as a promising replacement for expensive Pt nanoparticles. In the systematic design of bimetallic nanoparticles, it is important to understand their preferred atomic…
Monte Carlo simulations based on a first-principles-derived Hamiltonian are conducted to study the properties of PZT alloys compositionally modulated along the [100] pseudocubic direction near the morphotropic phase boundary (MPB). It is…