相关论文: Path-integral dynamics of water using curvilinear …
Calculating the observable properties of chemical systems is often classically intractable and is widely viewed as a promising application of quantum information processing. Yet one of the most common and important chemical systems in…
Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, they form tetrahedral crystals and tetrahedral amorphous…
Based on the quasiparticle model of the quark-gluon plasma (QGP), a color quantum path-integral Monte-Carlo (PIMC) method for calculation of thermodynamic properties and -- closely related to the latter -- a Wigner dynamics method for…
Understanding what happens inside the rippling and dancing surface of a liquid remains one of the great challenges of fluid dynamics. Using molecular dynamics (MD) we can pick apart the interface structure and understand surface tension. In…
Molecular dynamics (MD) simulations are employed to investigate the capillary fluctuations of steps on the surface of a model metal system. The fluctuation spectrum, characterized by the wave number ($k$) dependence of the mean squared…
Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…
A consistent kinetic modeling and discretization strategy for compressible flows across all Prandtl numbers and specific heat ratios is developed using the quasi-equilibrium approach within two of the most widely used double-distribution…
A part of non-Newtonian fluids are yield stress fluids. They require a minimum stress to flow. Below this minimum value, yield stress fluids remain solid. To date, 1D and 2D numerical models have been used predominantly to study free…
Mean force kinetic theory is used to evaluate the electrical conductivity, thermal conductivity, electrothermal coefficient, thermoelectric coefficient, and shear viscosity of a two-component (ion-electron) plasma. Results are compared with…
The patch dynamics scheme in equation-free multiscale modelling can efficiently predict the macroscopic behaviours by simulating the microscale problem in a fraction of the space-time domain. The patch dynamics schemes developed so far, are…
We present a data-efficient, multiscale framework for predicting the density profiles of confined fluids at the nanoscale. While accurate density estimates require prohibitively long timescales that are inaccessible by ab initio molecular…
In this review, we describe and analyze a mesoscale simulation method for fluid flow, which was introduced by Malevanets and Kapral in 1999, and is now called multi-particle collision dynamics (MPC) or stochastic rotation dynamics (SRD).…
A new three-dimensional (3D) multiphase computational fluid dynamics (CFD) model for adsorption physics in packed beds of spherical beads is developed and validated. The model is constituted at a macroscopic scale that integrates new…
The dynamics of strongly interacting many-body quantum systems are notoriously complex and difficult to simulate. A new theory, generalized hydrodynamics (GHD), promises to efficiently accomplish such simulations for nearly-integrable…
Real-time fluid and aeroacoustic simulation on complex surfaces can have interactive applications - from globe-based weather visualizations to immersive computer games with physically accurate wind and sound. However, conventional…
The design of microfluidic devices is a cumbersome and tedious process that can be significantly improved by simulation. Methods based on Computational Fluid Dynamics (CFD) are considered state-of-the-art, but require extensive compute time…
We present an analysis of the Feynman path centroid density that provides new insight into the correspondence between the path integral and the Schr\"odinger formulations of statistical mechanics. The path centroid density is a central…
Bosonic exchange symmetry leads to fascinating quantum phenomena, from exciton condensation in quantum materials to the superfluidity of liquid Helium-4. Unfortunately, path integral molecular dynamics (PIMD) simulations of bosons are…
We study diffusion of colloids on a fluid-fluid interface using particle simulations and fluctuating hydrodynamics. Diffusion on a two-dimensional interface with three-dimensional hydrodynamics is known to be anomalous, with the collective…
Coronary Microvascular Dysfunction (CMD) is characterized by impaired vasodilation and can lead to insufficient blood flow to the myocardium during stress or exertion, affecting millions of people globally. Despite their diagnostic value,…