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Thin layers of water on biomolecular and other nanostructured surfaces can be supercooled to temperatures not accessible with bulk water. Chen et al. [PNAS 103, 9012 (2006)] suggested that anomalies near 220 K observed by quasi-elastic…
Creating scalable, high performance PDE-based simulations requires a suitable combination of discretizations, differential operators, preconditioners and solvers. The required combination changes with the application and with the available…
Generation and analysis of time-series data is relevant to many quantitative fields ranging from economics to fluid mechanics. In the physical sciences, structures such as metastable and coherent sets, slow relaxation processes, collective…
A calculation method for engine temperatures is presented. Special focus is placed on the transient and scattering boundary conditions within the combustion chamber, including fired and coasting conditions, as well as the dynamic heat…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
Heat generated as a result of the breakdown of an adiabatic process is one of the central concepts of thermodynamics. In isolated systems, the heat can be defined as an energy increase due to transitions between distinct energy levels.…
We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…
Geothermal heat, as renewable energy, shows great advantage with respect to its environmental impact due to its significantly lower CO2 emissions than conventional fossil fuel. Open and closed-loop geothermal heat pumps, which utilize…
This document explores the potential of quantum computing in Thermal Science. Conceived as a living document, it will be continuously updated with experimental findings and insights for the research community in Thermal Science. By…
High-quality simulated data is crucial for particle physics discoveries. Therefore, parton shower algorithms are a major building block of the data synthesis in event generator programs. However, the core algorithms used to generate parton…
The hotness of the sun and the coldness of the outer space are inexhaustible thermodynamic resources for human beings. From a thermodynamic point of view, any energy conversion systems that receive energy from the sun and/or dissipate…
In this paper we present an advanced numerical method to simulate a real life challenging industrial problem that consists of the non-destructive testing in steam generators. We develop a finite element technique that handles the big data…
The second law of thermodynamics implies a relationship between the net entropy export by the Earth and its internal irreversible entropy production. The application of this constraint for the purpose of understanding Earth's climate is…
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum computers have been proposed as a computational means to…
Accurate characterization of entropy plays a pivotal role in capturing reversible and irreversible heating in supercapacitors during charging/discharging cycles. However, numerical methods that can faithfully capture entropy variation in…
Quantum thermodynamics is a powerful theoretical tool for assessing the suitability of quantum materials as platforms for novel technologies. In particular, the modeling of quantum cycles allows us to investigate the heat changes and work…
A numerical model is built, simulating the principles of kinetic gas theory, to predict pressures of molecules in a spherical pressure vessel; the model tracks a single particle and multiplies the force on the spherical walls by a mole of…
Water has many anomalous properties compared to "simple" liquids, and these anomalies are typically enhanced in supercooled water. While numerous models have been proposed, including the liquid-liquid critical point, the singularity-free…
Building on a recently improved understanding of the problem of heat flow in general relativity, we develop a hydrodynamical model for coupled finite temperature superfluids. The formalism is designed with the dynamics of the outer core of…
New experiments for water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed…