Related papers: Extended MARTINI Water Model for Heat Transfer Stu…
We present a streamlined implementation of a computational framework for constructing and analyzing reduced dynamical maps for complex system--bath models at finite temperature. The methodology is based on three established ingredients of…
We propose a thermodynamically consistent general-purpose model describing diffusion of a solute or a fluid in a solid undergoing possible phase transformations and damage, beside possible visco-inelastic processes. Also heat…
The importance of accurate soil moisture data for the development of modern closed-loop irrigation systems cannot be overstated. Due to the diversity of soil, it is difficult to obtain an accurate model for agro-hydrological system. In this…
We present several finite-temperature recursive Fermi-operator expansion schemes based on the second-order spectral projection (SP2) method. Our approach builds on a previous observation that the electronic structure problem, as formulated…
The computational study of the interaction between charged, ligand-protected metal nanoparticles and model lipid membranes has been recently addressed both at atomistic and coarse grained level. Here we compare the performance of three…
We simulate TIP4P/2005 water in the temperature range of 257 K to 318 K with time-steps $\delta =$ 0.25, 0.50, 2.00, and 4.00 fs. The density-temperature behavior obtained using 0.25 or 0.50 fs are in excellent agreement with each other but…
The Martini 3 force field is a full re-parametrization of the Martini coarse-grained model for biomolecular simulations. Due to the improved interaction balance it allows for more accurate description of condensed phase systems. In the…
In this study, we utilize genetic algorithms to develop a realistic implicit solvent ultra-coarse-grained (PC) membrane model comprising only three interaction sites. The key philosophy of the ultra-CG membrane model SMARTINI3 is its…
Precise and reliable climate projections are required for climate adaptation and mitigation, but Earth system models still exhibit great uncertainties. Several approaches have been developed to reduce the spread of climate projections and…
This study integrates a data-driven model for estimating the unfrozen water content into the thermo-hydraulic coupling simulation of frozen soils. An artificial neural network (ANN) was employed to develop this data-driven model using a…
Mathematical modeling is an important theoretical tool which provides researchers with quantification of the permeability of dialyzing systems in renal replacement therapy. In the paper we provide a short review of the most successful…
The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish whether the recently proposed TIP4P/2005 model is capable…
Process optimization in chemical engineering may be hindered by the limited availability of reliable thermodynamic data for fluid mixtures. Remarkable progress is being made in predicting thermodynamic mixture properties by machine learning…
We establish a shallow water model for flows of electrically conducting fluids in homogeneous static magnetic fields that are confined between two parallel planes where turbulent Hartmann layers are present. This is achieved by modelling…
We present a novel generalization of the two-stream method of radiative transfer, which allows for the accurate treatment of radiative transfer in the presence of strong infrared scattering by aerosols. We prove that this generalization…
The transfer matrix formalism is widely used in modeling heat diffusion in layered structures.Due to an intrinsic numerical instability issue, which has not yet drawn enough attention to the heat transfer community,this formalism fails at…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
Boiling is a complex phenomenon where different non-linear physical interactions take place and for which the quantitative modeling of the mechanism involved is not fully developed yet. In the last years, many works have been published…
A theoretical framework is established to model the evaporation from continuously fed droplets, promising tools in the thermal management of high heat flux electronics. Using the framework, a comprehensive model is developed for a…