相关论文: Dynamic Chemical Model for H2/O2 Combustion Develo…

We introduce and analyze a class of heat engines composed of interacting units, in which the thermal reservoir is associated with the neighborhood surrounding each unit. These systems can be mapped onto stochastic opinion models and are…

HfO$_2$ is an important high-$\kappa$ dielectric and ferroelectric, exhibiting a complex potential energy landscape with several phases close in energy. It is, however, a strongly anharmonic solid, and thus describing its…

Recently, Zhang {\em et al.} [PRA, {\bf 75}, 062102 (2007)] extended Kieu's interesting work on the quantum Otto engine [PRL, {\bf 93}, 140403 (2004)] by considering as working substance a bipartite quantum system $AB$ composed of…

Quantum heat engines are often discussed under the weak coupling assumption that the interaction between the system and the reservoirs is negligible. Although this setup is easier to analyze, this assumption cannot be justified on the…

Quantum cycles in established heat engines can be modeled with various quantum systems as working substances. For example, a heat engine can be modeled with an infinite potential well as the working substance to determine the efficiency and…

An extension to the classical FPV model is developed for transcritical real-fluid combustion simulations in the context of finite volume, fully compressible, explicit solvers. A double-flux model is developed for transcritical flows to…

Recently, measurement-based quantum thermal machines have drawn more attention in the field of quantum thermodynamics. However, the previous results on quantum Otto heat engines were either limited to special unital and non-unital channels…

We introduce the idea of weakly coherent collisional models, where the elements of an environment interacting with a system of interest are prepared in states that are approximately thermal, but have an amount of coherence proportional to a…

Galaxy formation and evolution critically depend on understanding the complex photo-chemical processes that govern the evolution and thermodynamics of the InterStellar Medium (ISM). Computationally, solving chemistry is among the most heavy…

The adoption of detailed mechanisms for chemical kinetics often poses two types of severe challenges: First, the number of degrees of freedom is large; and second, the dynamics is characterized by widely disparate time scales. As a result,…

Learning to optimize (L2O) is an emerging technique to solve mathematical optimization problems with learning-based methods. Although with great success in many real-world scenarios such as wireless communications, computer networks, and…

Construction of kinetic models has become an indispensable step in the development and scale up of processes in the industry. Model-based design of experiments (MBDoE) has been widely used for the purpose of improving parameter precision in…

Recently, machine learning Hamiltonian (MLH) models have gained traction as fast approximations of electronic structures such as orbitals and electron densities, while also enabling direct evaluation of energies and forces from their…

At the low temperatures of interstellar dust grains, it is well established that surface chemistry proceeds via diffusive mechanisms of H atoms weakly bound (physisorbed) to the surface. Until recently, however, it was unknown whether atoms…

Chemical theories involving thermodynamical equilibrium states invariably utilize statistical mechanical equilibrium density distributions. Here, a definition of heat-work transformation termed thermo mechanical coherence is first made, and…

Climate change and global warming are among the most significant issues that humanity is currently facing, and also among the issues that pose the greatest threats to all mankind. These issues are primarily driven by abnormal increases in…

This paper proposes a new general approach based on Bayesian networks to model the human behaviour. This approach represents human behaviour with probabilistic cause-effect relations based on knowledge, but also with conditional…

An open quantum system refers to a system that is further coupled to a bath system consisting of surrounding radiation fields, atoms, molecules, or proteins. The bath system is typically modeled by an infinite number of harmonic…

Low-temperature plasmas are partially ionized gases, where ions and neutrals coexist in a highly reactive environment. This creates a rich chemistry, which is often difficult to understand in its full complexity. In this work, we develop a…

Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…