Related papers: Modelling realistic clay systems with ClayCode

Large language models (LLMs) are increasingly recognized as powerful tools for scientific discovery, particularly in molecular science. A fundamental requirement for these models is the ability to accurately understand molecular structures,…

Using the specific model of a system of like charged ions confined between two planar like charged surfaces, we compare the predictions for the energy and density profile of four simulation methods available to treat the long range Coulomb…

Crystal nucleation is relevant across the domains of fundamental and applied sciences. However, in many cases its mechanism remains unclear due to a lack of temporal or spatial resolution. To gain insights to the molecular details of…

Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…

Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…

Numerical simulation is an essential tool for many applications involving subsurface flow and transport, yet often suffers from computational challenges due to the multi-physics nature, highly non-linear governing equations, inherent…

Although chemical bonding is the fundamental mechanistic bridge connecting atomic structure to macroscopic material properties, current data-driven materials science largely treats it as an implicit "black box". Existing machine learning…

Water scarcity is a reality in our world, and scenarios predicted by leading scientists in this area indicate that it will worsen in the next decades. However, new technologies based in low-cost seawater desalination can prevent the worst…

Creating a single unified interatomic potential capable of attaining ab initio accuracy across all chemistry remains a long-standing challenge in computational chemistry and materials science. This work introduces a training protocol for…

Quick clay is a highly sensitive soil that transforms rapidly from solid to liquid under minor stress, as a result of long-term salt leaching that drastically reduces shear strength. Stabilizing it is both costly and carbon-intensive,…

Microgels are complex macromolecules. These colloid-sized polymer networks possess internal degrees of freedom and, depending on the polymer(s) they are made of, can acquire a responsiveness to variations of the environment (temperature,…

Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…

Machine learning has been increasingly applied in climate modeling on system emulation acceleration, data-driven parameter inference, forecasting, and knowledge discovery, addressing challenges such as physical consistency, multi-scale…

A model for corrosion-induced cracking of reinforced concrete subjected to non-uniform chloride-induced corrosion is presented. The gradual corrosion initiation of the steel surface is investigated by simulating chloride transport…

Computer codes are widely used to describe physical processes in lieu of physical observations. In some cases, more than one computer simulator, each with different degrees of fidelity, can be used to explore the physical system. In this…

The growing interest in energy applications of molten salts is justified by several of their properties. Their possibilities of usage as a coolant, heat transfer fluid or heat storage substrate, require thermo-hydrodynamic refined…

Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…

A new class of matching condition between the atomistic and continuum regions is presented for the multi-scale modeling of crystals. They ensure the accurate passage of large scale information between the atomistic and continuum regions and…

The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based representations of atoms and their compounds are required. We…

Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…