Related papers: Extended MARTINI Water Model for Heat Transfer Stu…
Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…
Tumble dryers offer a fast and convenient way of drying textiles independent of weather conditions and therefore are frequently used in ordinary households. However, artificial drying of textiles consumes considerable amounts of energy,…
Water is perhaps the most simulated liquid. Recently three water models have been developed following the adaptive force matching (AFM) method that provides excellent predictions of water properties with only electronic structure…
The Transfer Matrix Method is a powerful numerical tool for simulating wave propagation in layered media. It has been widely applied in many fields, although its use is typically restricted to passive media. In this paper, we develop the…
This study was undertaken to develop a system for heat transfer simulation for optimization and treatment planning of magnetic hyperthermia treatment (MHT) using magnetic particle imaging (MPI). First, we performed phantom experiments to…
Thin-film-based nanoporous membrane technologies exploit evaporation to efficiently cool microscale and nanoscale electronic devices. At these scales, when domain sizes become comparable to the mean free path in the vapour, traditional…
A model hierarchy that is based on the one-dimensional isothermal Euler equations of fluid dynamics is used for the simulation and optimisation of gas flow through a pipeline network. Adaptive refinement strategies have the aim of bringing…
We are investigating the effective heat transfer in complex systems involving porous media and surrounding fluid layers in the context of mathematical homogenization. We differentiate between two fundamentally different cases: Case (a),…
We propose a novel multi-domain grid refinement technique with extensions to entropic incompressible, thermal and compressible lattice Boltzmann models. Its validity and accuracy are accessed by comparison to available direct numerical…
We develop a novel method of replica-exchange molecular dynamics (REMD) simulation, mass-scaling REMD (MSREMD) method, which improves trajectory accuracy at high temperatures, and thereby contributes to numerical stability. In addition, the…
Water modeling is a challenging problem. Its anomalies are difficult to reproduce, promoting the proliferation of a large number of computational models, among which researchers select the most appropriate for the property they study. In…
Streamer electrical discharges are often investigated with computer simulations of density models (also called drift-diffusion-reaction models). We review these models, detailing their physical foundations, their range of validity and the…
The discrete element method (DEM) coupled with computational fluid dynamics (CFD), has been developed to simulate complex solid-fluid flow systems. Today, DEM is regarded as an established approach, with extensive applications in industrial…
Estimating historical evapotranspiration (ET) is essential for understanding the effects of climate change and human activities on the water cycle. This study used historical weather station data to reconstruct ET trends over the past 300…
Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such as TIP3P and SPC, developed almost thirty years ago and only slightly modified…
The application of process-based and data-driven hydrological models is crucial in modern hydrological research, especially for predicting key water cycle variables such as runoff, evapotranspiration (ET), and soil moisture. These models…
Accurate prediction of electron temperature ($T_{\rm e}$) in non-equilibrium {plasma} flows is critical, yet hampered by inadequate models for electron heating from vibrationally excited states. Prior models often relied on ad-hoc scaling…
In this paper, an improved thermal lattice Boltzmann (LB) model is proposed for simulating liquid-vapor phase change, which is aimed at improving an existing thermal LB model for liquid-vapor phase change [S. Gong and P. Cheng, Int. J. Heat…
In a recent publication, Trentin et al employed Molecular Dynamics (MD) simulations for the theoretical study of the wetting of the different polymorphs of cellulose by water, using the widely employed TIP3P model of water. Here we show…