相关论文: Path-integral dynamics of water using curvilinear …
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence…
We present a multiparticle collision dynamics (MPC) implementation of layered immiscible fluids $A$ and $B$ of different shear viscosities separated by planar interfaces. The simulated flow profile for imposed steady shear motion and the…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
In plasma edge simulations, the behavior of neutral particles is often described by a Boltzmann--BGK equation. Solving this kinetic equation and estimating the moments of its solution are essential tasks, typically carried out using Monte…
Although electrolyte density measurements have been reported for over a century, employing them to obtain accurate partial molar volume (PMV) profiles as a function of salt concentration has remained elusive. Obtaining such curves requires…
Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules.…
The emergence of new nanoporous materials, based e.g. on 2D materials, offers new avenues for water filtration and energy. There is accordingly a need to investigate the molecular mechanisms at the root of the advanced performances of these…
Path-integral-based molecular dynamics (MD) simulations are widely used for the calculation of numerically exact quantum Boltzmann properties and approximate dynamical quantities. A nearly universal feature of MD numerical integration…
In this paper, several exact expressions for the mean heat flux at the wall ($q_w$) for the compressible turbulent channel flows are derived by using the internal energy equation or the total energy equation. Two different routes, including…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…
The tendency of a jet to stay attached to a flat or convex surface is called the Coand\u{a} effect and has many potential technical applications. The aim of this thesis is to assess how well Computational Fluid Dynamics can capture it. A…
Numerical simulation results of basic exactly solvable fluid flows using the previously proposed Lattice Boltzmann Method (LBM) formulated on a general curvilinear coordinate system are presented. As was noted in the theoretical work of H.…
Fluid simulations, especially at high Reynolds numbers, are computationally expensive on classical computers, making them promising application targets for quantum computing. Recent studies have combined the lattice Boltzmann method (LBM)…
Electrically actuated continuous motion of a water droplet over PDMS-coated single active electrode is analyzed from detailed modeling and experiments. In an experiment, continuous motion of the droplet is achieved when it is located over…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
The possibility that particle production in high-energy collisions is a result of two asymmetric hydrodynamic flows is investigated, using the Khalatnikov form of the 1+1-dimensional approximation of hydrodynamic equations. The general…
Integration of physics principles with data-driven methods has attracted great attention in recent few years. In this study, a physics-informed dynamic mode decomposition (piDMD) method, where the mass conservation law is integrated with a…
Molecular dynamics simulates the~movements of atoms. Due to its high cost, many methods have been developed to "push the~simulation forward". One of them, metadynamics, can hasten the~molecular dynamics with the~help of variables describing…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…