Related papers: Extended MARTINI Water Model for Heat Transfer Stu…
Climate change results in altered air and water temperatures. Increases affect physicochemical properties, such as oxygen concentration, and can shift species distribution and survival, with consequences for ecosystem functioning and…
Hydrofluoroolefins are considered the most promising next-generation refrigerants due to their extremely low global warming potential values, which can effectively mitigate the global warming effect. However, the lack of reliable…
Increasing the efficiency of materials design and discovery remains a significant challenge, especially given the prohibitively large size of chemical compound space. The use of a chemically transferable coarse-grained model enables…
Numerical hydrodynamics simulations of gases dominated by ideal, nondegenerate matter pressure and thermal radiation pressure in equilibrium entail finding the temperature as part of the evolution. Since the temperature is not typically a…
Numerical analytical heat transfer models play a critical role in geothermal design and feasibility studies. Classical solutions, such as those proposed by Gringarten et al. 1975, rely on simplified assumptions and systematically…
Even though the phenomenon of evaporation is omnipresent and has immense scientific and technological importance, the research effort to unveil its fundamentals remains inadequately low. As one particular consequence, the textbooks and…
Machine learning has revolutionized the high-dimensional representations for molecular properties such as potential energy. However, there are scarce machine learning models targeting tensorial properties, which are rotationally covariant.…
The repton model is a simple model of the "reptation" motion by which DNA diffuses through a gel during electrophoresis. In this paper we show that the model can be mapped onto a system consisting of two types of particles with hard-sphere…
We investigate the reconstruction of the transmission matrix of a time-evolving atmospheric channel with an online recursive optimization routine, using wave-optics simulations. We demonstrate that this estimation technique is able to keep…
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…
Anomaly-diffusing energy balance models (AD-EBM) are routinely employed to analyze and emulate the warming response of both observed and simulated Earth systems. We demonstrate a deficiency in common multi-layer as well as…
Thermal errors in machine tools significantly impact machining precision and productivity. Traditional thermal error correction/compensation methods rely on measured temperature-deformation fields or on transfer functions. Most existing…
Cyclic frosting and defrosting operations constitute a common characteristic of air-source heat pumps in cold climates during winter. Simulation models that can capture simultaneous heat and mass transfer phenomena associated with…
In this work, we characterize the water absorption properties of selected porous materials through a combined approach that integrates laboratory experiments and mathematical modeling. Specifically, experimental data from imbibition tests…
A recently introduced recurrence-relation ansatz applied to the Fermi-Hubbard model gives rise to a soluble model and here is used to calculate several thermodynamic observables. The constraint of unit density per site, density = 1, is…
The Martini model, a coarse-grained force field initially developed with biomolecular simulations in mind, has found an increasing number of applications in the field of soft materials science. The model's underlying building block…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
Coarse-grain Lagrangian methods, such as Dissipative Particle Dynamics ( Hoogerbrugge et al., EPL, 1992), are suitable for describing mesoscopic fluid systems that include thermal fluctuations. However, the realistic simulation of liquids…
The simulated tempering (ST) is an important method to deal with systems whose phase spaces are hard to sample ergodically. However, it uses accepting probabilities weights which often demand involving and time consuming calculations. Here…
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics…