相关论文: Environment Dependent Charge Potential for Water

In this work, we present a semiclassical approach to model Intermolecular Coulombic Electron Capture (ICEC) in aqueous solutions using molecular dynamics simulations with OpenMM. We investigate the behavior of an excess electron in the…

Machine learning interatomic potentials (MLIPs) are an emerging modeling technique that promises to provide electronic structure theory accuracy for a fraction of its cost, however, the transferability of MLIPs is a largely unknown factor.…

The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence…

Water's unique hydrogen-bonding network and anomalous properties pose significant challenges for accurately modeling its structural, thermodynamic, and transport behavior across varied conditions. Although machine-learned potentials have…

The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…

We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using…

An adaptive modeling method (AMM) that couples a deep neural network potential and a classical force field is introduced to address the accuracy-efficiency dilemma faced by the molecular simulation community. The AMM simulated system is…

In recent years, the energy-water nexus literature has recognized that the electricity and water infrastructure that enable the production, distribution, and consumption of these two commodities is fundamentally intertwined. Electric power…

A process of energy transfer is demonstrated in non-equilibrium charged particle beams with anisotropy and space charge. Equipartitioning of energy between available degrees of freedom occurs in just a few betatron wavelengths, without halo…

The short version of new quantum quantitative Hierarchic theory, general for solids and liquids is presented. Condensed matter is considered as a system of 3D standing waves of different nature: thermal de Broglie waves (waves B), IR…

Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…

The estimation of rare event probabilities plays a pivotal role in diverse fields. Our aim is to determine the probability of a hazard or system failure occurring when a quantity of interest exceeds a critical value. In our approach, the…

Anomalous hydrodynamics is a low-energy effective theory that captures effects of quantum anomalies. We develop a numerical code of anomalous hydrodynamics and apply it to dynamics of heavy-ion collisions, where anomalous transports are…

Single-electron pumps based on isolated impurity atoms have recently been experimentally demonstrated. In these devices the Coulomb potential of an atom creates a localised electron state with a large charging energy and considerable…

Energy-based models (EBMs) implement inference as gradient descent on a learned Lyapunov function, yielding interpretable, structure-preserving alternatives to black-box neural ODEs and aligning naturally with physical AI. Yet their use in…

Energy-Based Models (EBMs) have proven to be a highly effective approach for modelling densities on finite-dimensional spaces. Their ability to incorporate domain-specific choices and constraints into the structure of the model through…

For several configurations of charges in the presence of conductors, the method of images permits us to obtain some observables associated with such a configuration by replacing the conductors with some image charges. However, simple…

We consider a model for a quantum battery consisting of a collection of $N$ two-level atoms driven by a classical field and decaying to a common reservoir. In the extensive regime, where the energy $E$ scales as $N$ and the fluctuations…

In this tutorial we discuss the chemical potential of ions in water (i.e., in a salt solution, in an electrolyte phase) and inside (charged) nanoporous materials such as porous membranes. In water treatment, such membranes are often used to…

Reducing global carbon emissions will require diverse industrial sectors to use energy more efficiently, electrify, and operate intermittently. The water sector is a transformation target, but we lack energy quantification tools to guide…