相关论文: Coarse Grained modeling of Zeolitic Imidazolate Fr…
Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…
A new microscopic derivation of the elastic constants of amorphous solids is presented within the framework of nonaffine lattice dynamics, which makes use of a perturbative form of the low-frequency eigenvectors of the dynamical matrix…
Machine-learned coarse-grained (CG) models have the potential for simulating large molecular complexes beyond what is possible with atomistic molecular dynamics. However, training accurate CG models remains a challenge. A widely used…
In this study, we utilize genetic algorithms to develop a realistic implicit solvent ultra-coarse-grained (PC) membrane model comprising only three interaction sites. The key philosophy of the ultra-CG membrane model SMARTINI3 is its…
We derive the amplitude expansion for a phase-field-crystal (APFC) model that captures the basic physics of magneto-structural interactions. The symmetry breaking due to magnetization is demonstrated, and the characterization of the…
We present a machine-learning guided approach to predict saturation magnetization (MS) and coercivity (HC) in Fe-rich soft magnetic alloys, particularly Fe-Si-B systems. ML models trained on experimental data reveals that increasing Si and…
Perovskite metal-organic frameworks (MOFs) have recently emerged as potential candidates for multiferroicity. However, the compounds synthesized so far possess only weak ferromagnetism and low polarization. Additionally, the very low…
The mechanical properties of minerals in planetary materials are not only interesting from a fundamental point of view but also critical to the development of future space missions. Here we present nanoindentation experiments to evaluate…
The paper concerns the modelling of masonry elements strengthened through Textile Reinforced Mortar (TRM), a near surface system made of fiber-based grids or textiles embedded in mortar layers. Recently, the author, focusing on the…
The swept-field experiments on magnetic molecular solids such as \Fe8 are studied using Monte Carlo simulations. A kinetic equation is developed to understand the phenomenon. It is found that the simulations provide a quantitatively…
The Kondo lattice model with Hund's ferromagnetic spin coupling is investigated as a microscopic model of the perovskite-type $3d$ manganese oxide (R,A)MnO$_3$ where $R$ and $A$ are rare earth element and alkaline earth element,…
The primary objective of this work is to develop coarse-graining schemes for stochastic many-body microscopic models and quantify their effectiveness in terms of a priori and a posteriori error analysis. In this paper we focus on stochastic…
We investigate the microscopic mechanism of the thermally induced ambient pressure ordered-disordered phase transitions of two zeolitic imidazolate frameworks of formula Zn(C$_3$H$_3$N$_2$)$_2$: a porous (ZIF-4) and a dense, non-porous…
Coarse-graining (CG) enables molecular dynamics (MD) simulations of larger systems and longer timescales that are otherwise infeasible with atomistic models. Machine learning potentials (MLPs), with their capacity to capture many-body…
A simple stochastic model of solute drag by moving grain boundaries (GBs) is presented. Using a small number of parameters, the model describes solute interactions with GBs and captures nonlinear GB dynamics, solute saturation in the…
We have formulated a relaxation mechanism for ferrites and ferromagnetic metals whereby the coupling between the magnetic motion and lattice is based purely on continuum arguments concerning magnetostriction. This theoretical approach…
We compute the magnetic structure factor, the singlet correlation function and the momentum distribution of the one-dimensional Kondo lattice model at the density $\rho =0.7$. The density matrix-renormalization group method is used. We show…
The Kondo-lattice compound CeRhIn$_5$ displays a field-induced Fermi surface reconstruction at $B^*\approx30$ T, which occurs within the antiferromagnetic state, prior to the quantum critical point at $B_{c0}\approx50$ T. Here, in order to…
Ground state properties of the repulsive Hubbard model on a cubic lattice are investigated by means of the auxiliary-field quantum Monte Carlo method. We focus on low-density systems with varying on-site interaction $U/t$, as a model…
Applied magnetic fields can alter phase equilibria and kinetics in steels; however, quantitatively resolving how magnetic, chemical, and elastic driving forces jointly influence the microstructure remains challenging. We develop a…