Related papers: Fluid Coexistence close to Criticality: Scaling Al…
A Monte Carlo method based on a density-of-states sampling is proposed for study of arbitrary statistical mechanical ensembles in a continuum. A random walk in the two-dimensional space of particle number and energy is used to estimate the…
Quantum computing is gaining attention as a new approach for solving complex problems in many scientific fields. In atmospheric and oceanic sciences, it may help reduce computational costs of simulating large and nonlinear systems. However,…
Modeling self-gravity of collisionless fluids (e.g. ensembles of dark matter, stars, black holes, dust, planetary bodies) in simulations is challenging and requires some force softening. It is often desirable to allow softenings to evolve…
We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we establish how these errors depend on Mach number, Knudsen number, number of…
A quantum Monte Carlo simulation method has been developed and applied to study the critical behavior of a single Kondo impurity in a Luttinger liquid. This numerically exact method has no finite-size limitations and allows to simulate the…
We consider the thermodynamics of a uniformly charged polyelectrolyte with harmonic bonds. For such a system there is at high temperatures an approximate scaling of global properties like the end-to-end distance and the interaction energy…
Linearly-sloped or `ramp' potentials belong to a class of core-softened models which possess a liquid-liquid critical point (LLCP) in addition to the usual liquid-gas critical point. Furthermore they exhibit thermodynamic anomalies in the…
Lubrication expressions for the friction coefficients of a spherical particle moving in a fluid between and along two parallel solid walls are explicitly evaluated in the low-Reynolds-number regime. They are used to determine lubrication…
In experimental systems, colloidal particles are virtually always at least somewhat polydisperse, which can have profound effects on their ability to crystallize. Unfortunately, accurately predicting the effects of polydispersity on phase…
We report a Monte Carlo finite-size scaling study of the demixing transition of a symmetrical Lennard-Jones binary fluid mixture. For equal concentration of species, and for a choice of the unlike-to-like interaction ratio delta=0.7, this…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…
We present a hybrid computational method for simulating the dynamics of macromolecules in solution which couples a mesoscale solver for the fluctuating hydrodynamics (FH) equations with molecular dynamics to describe the macromolecule. The…
Resolving faint galaxies in large volumes is critical for accurate cosmic reionisation simulations. While less demanding than hydrodynamical simulations, semi-analytic reionisation models still require very large N-body simulations in order…
The liquid-liquid critical point scenario of water hypothesizes the existence of two metastable liquid phases---low-density liquid (LDL) and high-density liquid (HDL)---deep within the supercooled region. The hypothesis originates from…
The long wavelength diffusion coefficient of a critical fluid confined between two parallel plates separated by a distance L is strongly affected by the finite size. Finite size scaling leads us to expect that the vanishing of the diffusion…
As the particle count escalates, the computational demands of diverse simulation algorithms surge, paralleled by a marked enhancement in accuracy. The question arises whether this heightened precision asymptotically dwindles towards zero or…
We use Monte Carlo simulation and the Reference Interaction Site Model (RISM) theory of molecular fluids to investigate a simple model of colloidal mixture consisting of dimers, made up of two tangent hard monomers of different size, and…
This letter describes a novel approach for determining the surface tension of a model system that is applicable over the entire liquid-vapor coexistence region. At the heart of the method is a new technique for determining coexistence…
Recent developments in multiscale computation allow the solution of ``coarse equations'' for the expected macroscopic behavior of microscopically/stochastically evolving particle distributions without ever obtaining these coarse equations…