Related papers: Extended MARTINI Water Model for Heat Transfer Stu…
We report on a molecular dynamics investigation of the wetting properties of graphitic surfaces by various solutions at concentrations 1-8 wt% of commercially available non-ionic surfactants with long hydrophilic chains, linear or T-shaped.…
Conventional lattice Boltzmann models for the simulation of fluid dynamics are restricted by an error in the stress tensor that is negligible only for vanishing flow velocity and at a singular value of the temperature. To that end, we…
For the past several decades, numerous attempts have been made to model the climate of Mars with extensive studies focusing on the planet's dynamics and the understanding of its climate. While physical modeling and data assimilation…
Radiative transfer calculations in weather and climate models are notoriously complex and computationally intensive, which poses significant challenges. Traditional methods, while accurate, can be prohibitively slow, necessitating the…
Enhanced geothermal systems (EGS) involve strongly coupled, advection-dominated flow and heat transfer in fractured porous media. Conventional models typically assume local thermal equilibrium with a single effective fluid temperature or,…
The identification and use of reversible Martensitic transformations, typically described as shape memory transformations, as a new class of solid-solid phase change material is experimentally demonstrated here for the first time. To prove…
Radiative transfer calculations are essential for modeling planetary atmospheres. However, standard methods are computationally demanding and impose accuracy-speed trade-offs. High computational costs force numerical simplifications in…
Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-called Approximate Non-Conformal (ANC) and generalized…
A comparison of two thermodynamic models is presented using the water-cesium nitrate system as case study. Both models were able to model the thermodynamic properties such as the osmotic coefficient, vapor pressure, mean activity…
This work presents an efficient numerical method based on spectral expansions for simulation of heat and moisture diffusive transfers through multilayered porous materials. Traditionally, by using the finite-difference approach, the problem…
This study investigates the thermal properties of the repulsive Fermi-Hubbard model with chemical potential using variational quantum algorithms, crucial in comprehending particle behaviour within lattices at high temperatures in condensed…
Mathematical modelling and defining useful recommendations for construction and regimes of exploitation for hot water solar installation with thermal stratification is the main purpose of this work. A special experimental solar module for…
The Martini model, a coarse-grained forcefield for biomolecular simulations, has experienced a vast increase in popularity in the past decade. Its building-block approach balances computational efficiency with high chemical specificity,…
We report here on the pitfalls of the simulation model introduced in the "Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field" [Journal of Chemical Theory and Computation 2018, 14, 11,…
Computational determination of the equilibrium state of heterogeneous phospholipid mem-branes is a significant challenge. We wish to explore the rich phase diagram of these multi-component systems. However, the diffusion and mixing times in…
The Radiative Transfer Model (RTM) and the retrieval algorithm, incorporated in the SCIATRAN 2.2 software package developed at the Institute of Remote Sensing/Institute of Enviromental Physics of Bremen University (Germany), allows to…
This study explores heat transfer mechanisms in heat pipes with sub-critical nanopores using coarse-grained molecular dynamics (CGMD) simulations, aiming to enhance thermal management in nanoscale applications. With the increasing need for…
In order to understand the physical processes of nanopore experiments at the molecular level, microscopic information from molecular dynamics is greatly needed. Coarse-grained models are a good alternative to classical all-atom models since…
A previously developed multi-ion, two-stream Flux-Corrected Transport (FCT) hydrodynamic model for plasmasphere refilling has been extended to incorporate self-consistent electron temperature evolution. The past assumption of a constant…
Water networks are used in numerous applications, all of which have the essential task of real-time monitoring and control of water states. A framework for the generation of efficient models of water networks suitable for real-time…