相关论文: Coarse Grained modeling of Zeolitic Imidazolate Fr…

Magnetite is an important mineral with many interesting applications related to its magnetic, electrical and thermal properties. Typically studied by electronic structure calculations, these methods are unable to capture the complex ion…

CO2/CH4 separation using ionic liquids (ILs) encapsulated metal-organic frameworks (MOFs), especially ZIF-8, has shown promise as a new technique for separating CO2 from CH4. However, the mechanisms behind the high CO2/CH4 selectivity of…

This work presents a novel framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The proposed framework combines the two fundamentally different classical…

A reference lattice, away from which elastic distortions induced by the spin texturing of 2D magnets take hold, is motivated from a picture of pairwise Biot-Savart interactions among identical solenoids that either elongate or compress a…

Recent developments in materials informatics and artificial intelligence has led to the emergence of foundational energy models for material chemistry, as represented by the suite of MACE-based foundation models, bringing a significant…

In recent papers, we have argued that kinetically constrained coarse grained models can be applied to understand dynamic properties of glass forming materials, and we have used this approach in various applications that appear to validate…

In this study, a coarse-graining framework for discrete models is formulated on the basis of multiscale homogenization. The discrete model considered in this paper is the Lattice Discrete Particle Model (LDPM), which simulates concrete at…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

Ongoing advances in force field and computer hardware development enable the use of molecular dynamics (MD) to simulate increasingly complex systems with the ultimate goal of reaching cellular complexity. At the same time, rational design…

Thermal transport in metal-organic frameworks (MOFs) is of practical interest in diverse applications such as gas storage and separations, since insufficient heat dissipation can lead to detrimental effects. Despite investigations,…

Despite their wide use and far-reaching implications, molecular dynamics (MD) simulations suffer from a lack of both traceability and reproducibility. We introduce Martignac: computational workflows for the coarse-grained (CG) Martini force…

Coarse-graining or model reduction is a term describing a range of approaches used to extend the time-scale of molecular simulations by reducing the number of degrees of freedom. In the context of molecular simulation, standard…

Mechanoluminescent materials have a wide range of promising nanotechnological applications, such as photonics based sensors and smart optoelectronics. Examples of mechanoluminescent metal-organic framework (MOF) materials, however, are…

Molecular dynamics (MD) has served as a powerful tool for designing materials with reduced reliance on laboratory testing. However, the use of MD directly to treat the deformation and failure of materials at the mesoscale is still largely…

We propose a new approach to the (ferromagnetic) Kondo-lattice model in the low density region, where the model is thought to give a reasonable frame work for manganites with perovskite structure exhibiting the "colossal magnetoresistance"…

Much of our understanding of complex structures is based on simplification: for example, metal-organic frameworks are often discussed in the context of "nodes" and "linkers", allowing for a qualitative comparison with simpler inorganic…

In a magnetic shape memory alloy system, we vary composition following phenomenological arguments to tune macroscopic properties. We achieve significantly higher shift in austenite to martensitic phase transition temperature with magnetic…

Silica polymorphs and zeolites are fundamental to a wide range of industrial applications owing to their diverse structural characteristics, thermodynamic and mechanical stability under varying conditions and due to their geological…

Developing accurate and efficient coarse-grained representations of proteins is crucial for understanding their folding, function, and interactions over extended timescales. Our methodology involves simulating proteins with molecular…

We investigate by atomic force microscopy (AFM) the surface relief resulting from martensitic tetragonal to monoclinic phase transformation induced by low temperature autoclave aging in ceria-stabilized zirconia. AFM appears as a very…