相关论文: The Martini Model in Materials Science

Basic principles of mathematical modeling are reviewed in this book, with the focus on physics and its practical applications, and examples of selected mathematical methods are presented. Most of the models have been imported from physics…

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly…

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…

The Mat\'ern model has been a cornerstone of spatial statistics for more than half a century. More recently, the Mat\'ern model has been central to disciplines as diverse as numerical analysis, approximation theory, computational…

Machine learning force fields have emerged as promising tools for molecular dynamics (MD) simulations, potentially offering quantum-mechanical accuracy with the efficiency of classical MD. Inspired by foundational large language models,…

Molecular machines consist of either a single protein or a macromolecular complex composed of protein and RNA molecules. Just like their macroscopic counterparts, each of these nano-machines has an engine that "transduces" input energy into…

Materials design and development typically takes several decades from the initial discovery to commercialization with the traditional trial and error development approach. With the accumulation of data from both experimental and…

In this work we present a novel computational method for embedding arbitrary curved one-dimensional (1D) fibers into three-dimensional (3D) solid volumes, as e.g. in fiber-reinforced materials. The fibers are explicitly modeled with highly…

Models which allow an explicit application to structurally modulated substances are reviewed within the frame of a symmetry-based approach starting from discrete lattice theory. Focus is set on models formulated in terms of local variables…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

Despite the intense activity at the electronic and atomistic resolutions, coarse grained (CG) modeling of MOFs remains largely unexplored. One of the main reasons for this is the lack of adequate CG force fields. In this work, we present…

The Majorana neutrino mass matrix combines information from the neutrino masses and the leptonic mixing in the flavor basis. Its invariance under some transformation matrices indicates the existence of certain residual symmetry. We offer an…

Granular materials -- aggregates of many discrete, disconnected solid particles -- are ubiquitous in natural and industrial settings. Predictive models for their behavior have wide ranging applications, e.g. in defense, mining,…

Data-driven techniques have a large potential to transform and accelerate the chemical sciences. However, chemical sciences also pose the unique challenge of very diverse, small, fuzzy datasets that are difficult to leverage in conventional…

Over the past seven years, full-field analyses of a wide range of classical as well as modern quasi-static fracture experiments on nominally elastic brittle materials -- ranging from hard ceramics to soft elastomers -- have repeatedly…

Developing physics-based models for molecular simulation requires fitting many unknown parameters to diverse experimental datasets. Traditionally, this process is piecemeal and difficult to reproduce, leading to a fragmented landscape of…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

Machine learning models of vastly different modalities and architectures are being trained to predict the behavior of molecules, materials, and proteins. However, it remains unclear whether they learn similar internal representations of…

In recent years, the use of Machine Learning (ML) in computational chemistry has enabled numerous advances previously out of reach due to the computational complexity of traditional electronic-structure methods. One of the most promising…

The formalism of the models with Petri networks provides a sound theoretical base, supported by powerful mathematical methods able to extract information necessary for the formalism and simulation of the real system that provides features…