相关论文: Melting of Single Lipid Components in Binary Lipid…

Sintering, as a thermal process at elevated temperature below the melting point, is widely used to bond contacting particles into engineering products such as ceramics, metals, polymers, and cemented carbides. Modelling and simulation as…

In this work we present a novel 3D Monte Carlo photon transport program for simulation of multiple refractive scattering based on the refractive properties of X-rays in highly scattering media, like lung tissue. Multiple scattering reduces…

The melting of a binary system of charged particles confined in a {\it quasi}-one-dimensional parabolic channel is studied through Monte Carlo simulations. At zero temperature the particles are ordered in parallel chains. The melting is…

Here, a dynamical Monte-Carlo (DMC) method is used to study temperature-dependent dynamical magnetization of famous Mn2Ni system as typical example of single-chain magnets with strong magnetic anisotropy. Simulated magnetization curves are…

We use quantum Monte Carlo simulations to determine the finite temperature phase diagram and to investigate the thermal and quantum melting of stripe phases in a two-dimensional hard-core boson model. At half filling and low temperatures…

Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…

Solvent-free coarse grained models represent one of the most promising approaches for molecular simulations of mesoscopically large membranes. In these models, the size of the simulated membrane is limited by the slow relaxation time of…

For more than ten years now, many efforts have been done to identify and characterize nature of obstructed diffusion in model and cellular lipid membranes. Amongst all the techniques developed for this purpose, FCS, by means of…

By means of detailed Monte Carlo (MC) simulations, we have presented dynamic phase transition (DPT) properties of ferromagnetic thin-films. Thermal variations of surface, bulk and total dynamical order parameters (DOP) for a film and total…

We study the phase behavior of single homopolymers in a simple hydrophobic/hydrophilic off-lattice model with sequence independent local interactions. The specific heat is, not unexpectedly, found to exhibit a pronounced peak well below the…

We study the self-assembly on a spherical surface of a model for a binary mixture of amphiphilic dimers in the presence of guest particles via Monte Carlo (MC) computer simulation. All particles have a hard core, but one monomer of the…

Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…

We demonstrate instrumentation and methods to enable fluorescence-detected photothermal infrared (F-PTIR) microscopy, then demonstrate the utility of F-PTIR to characterize the composition within phase-separated domains of model amorphous…

We study phase behaviours of lipid--bilayer vesicles functionalised by ligand--receptor complexes made of synthetic DNA by introducing a modelling framework and a dedicated experimental platform. In particular, we perform Monte Carlo…

We present a study of the parallel tempering (replica exchange) Monte Carlo method, with special focus on the feedback-optimized parallel tempering algorithm, used for generating an optimal set of simulation temperatures. This method is…

The study of the structural behaviour of pure and multi-component lipids at various temperatures and the interaction of these multi-component lipids with pharmaceutically important drugs carry huge importance. Here, we investigated the…

The density matrix quantum Monte Carlo (DMQMC) set of methods stochastically samples the exact $N$-body density matrix for interacting electrons at finite temperature. We introduce a simple modification to the interaction picture DMQMC…

Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…

We study in this paper the melting transition of a crystal of fcc structure with the Lennard-Jones potential, by using isobaric-isothermal Monte Carlo simulations. Local and collective updates are sequentially used to optimize the…

Fourier-transform infrared spectroscopy (FTIR) is a powerful analytical method for not only the chemical identification of solid, liquid, and gas species, but also the quantification of their concentration. However, the chemical…