Related papers: An Object-Oriented Library for Heat Transfer Model…
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…
A brief introduction of the technical approach to model FTUs as an aggregate of cells, whose state transition dynamics are mathematically represented as port-hamiltonians or Differential Algebraic equations is presented. A python library…
In this work, we develop a combined convolutional neural networks (CNNs) and finite element method (FEM) to examine the effective thermal properties of composite phase change materials (CPCMs) consisting of paraffin and copper foam. In this…
Accurate modeling of heat flux in inertial confinement fusion plasmas requires closures that remain predictive far from local equilibrium and across disparate spatial and temporal resolutions. We develop a resolution-independent…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
Physics-based electrochemical battery models derived from porous electrode theory are a very powerful tool for understanding lithium-ion batteries, as well as for improving their design and management. Different model fidelity, and thus…
Syntactic foams are a promising candidate for applications in marine and oil and gas industries in underwater cables and pipelines due to their excellent insulation properties. The effective transmission of electrical energy through cables…
ThermoLIB is Python/Cython library designed to be used as a post-processing tool for constructing free energy surfaces from the output of molecular simulations, transforming them between different collective variables (CVs) and extracting…
The mechanical properties of thermally excited two-dimensional crystalline membranes can depend dramatically on their geometry and topology. A particularly relevant example is the effect on the crumpling transition of holes in the membrane.…
Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…
In the present monograph we formulate a simple model for heat transfer in living tissue with self - regulation. The initial point of the model is the governing equations describing heat transfer in living tissue at the mesoscopic level,…
We present a multiscale simulation framework to compute the current vs. voltage (I-V ) characteristics of metal/oxide/metal structures building the core of conductive bridging random access memory (CBRAM) cells and to shed light on their…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
In this paper homogenization of a mathematical model for plant tissue biomechanics is presented. The microscopic model constitutes a strongly coupled system of reaction-diffusion-convection equations for chemical processes in plant cells,…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
Thermogenesis is a physiological activity of releasing heat that originates from intracellular biochemical reactions. Recent experimental studies discovered that externally applied heat changes intracellular signaling locally, resulting in…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
In the present work, we consider multi-scale computation and convergence for nonlinear time-dependent thermo-mechanical equations of inhomogeneous shells possessing temperature-dependent material properties and orthogonal periodic…
A two-dimensional model is proposed for energy efficiency assessment through the simulation of heat transfer in building envelopes, considering the influence of the surrounding environment. The model is based on the \DF ~approach that…
Conversion cathode materials are gaining interest for secondary batteries due to their high theoretical energy and power density. However, practical application as a secondary battery material is currently limited by practical issues such…