相关论文: pyJac: analytical Jacobian generator for chemical …
Chemical reactions are the fundamental building blocks of drug design and organic chemistry research. In recent years, there has been a growing need for a large-scale deep-learning framework that can efficiently capture the basic rules of…
Realistic environments for prototyping, studying and improving analysis workflows are a crucial element on the way towards user-friendly physics analysis at HL-LHC scale. The IRIS-HEP Analysis Grand Challenge (AGC) provides such an…
The study of the substructure of collimated particles from quarks and gluons, or jets, has the promise to reveal the details how color charges interact with the QCD plasma medium created in colliders such as RHIC and the LHC. Traditional…
Simulation of realistic classical mechanical systems is of great importance to many areas of engineering such as robotics, dynamics of rotating machinery and control theory. In this work, we develop quantum algorithms to estimate quantities…
Battery degradation is governed by complex and randomized cyclic conditions, yet existing modeling and prediction frameworks usually rely on rigid, unchanging protocols that fail to capture real-world dynamics. The stochastic electrical…
Zernike polynomials serve as an orthogonal basis on the unit disc, and have proven to be effective in optics simulations, astrophysics, and more recently in plasma simulations. Unlike Bessel functions, Zernike polynomials are inherently…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
The question about the existence of so-called ``hidden'' variables in quantum mechanics and the perception of the completeness of quantum mechanics are two sides of the same coin. Quantum analytical mechanics constitutes a completion of…
Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the…
Numerical simulations of detonation-containing flows have emerged as crucial tools for designing next-generation power and propulsion devices. As these tools mature, it is important for the combustion community to properly understand and…
In the field of computational fluid dynamics, direct numerical simulations generate highly detailed data for the analysis of turbulent flows by resolving all relevant physical scales. Yet their large size, complexity, and heterogeneity make…
A large scientific community depends on the precise modelling of complex processes in particle cascades in various types of matter. These models are used most prevalently in cosmic-ray physics, astrophysical-neutrino physics, and gamma-ray…
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…
Understanding the mechanisms of explosions is important for minimizing devastating hazards. Due to the complexity of real chemistry, a single-step reaction mechanism is usually used for theoretical and numerical studies. The purpose of this…
Attenuation study of a province is considered as a basic quantity for seismic hazard assessment, ground motion simulation process and source parameter studies. It is already established that the study of two physical processes, first, the…
Altering chemical reactivity and material structure in confined optical environments is on the rise, and yet, a conclusive understanding of the microscopic mechanisms remains elusive. This originates mostly from the fact that accurately…
This manual describes the PYTHIA 8.3 event generator, the most recent version of an evolving physics tool used to answer fundamental questions in particle physics. The program is most often used to generate high-energy-physics collision…
Numerical hydrodynamics simulations of gases dominated by ideal, nondegenerate matter pressure and thermal radiation pressure in equilibrium entail finding the temperature as part of the evolution. Since the temperature is not typically a…
Context. The study of linear waves and instabilities is necessary to understand the physical evolution of an atmosphere, and can provide physical interpretation of the complex flows found in simulations performed using Global Circulation…
Artificial chemistry simulations produce many intriguing emergent behaviors, but they are often difficult to steer or control. This paper proposes a method for steering the dynamics of a classic artificial chemistry model, known as AlChemy…