相关论文: Coarse Grained modeling of Zeolitic Imidazolate Fr…
We report the successful growth of CeCuSi single crystals using a metallic flux method and the physical properties using structural, magnetic, electrical transport, optical, and heat capacity measurements. CeCuSi crystallizes in a…
We review the recent development of machine-learning (ML) force-field frameworks for Landau-Lifshitz-Gilbert (LLG) dynamics simulations of itinerant electron magnets, focusing on the general theory and implementations of symmetry-invariant…
We present a comprehensive study of a three-orbital lattice model suitable for the layered iridate Sr2IrO4. Our analysis includes various on-site interactions (including Hubbard and Hund's) as well as compressive strain, and a Zeeman…
Multiscale phenomena which include several processes occuring simultaneously at different length scales and exchanging energy with each other, are widespread in magnetism. These phenomena often govern the magnetization reversal dynamics,…
We have studied the kinetic roughening behavior of the fronts of coffee-ring aggregates via extensive numerical simulations of the off-lattice model considered for this context in [C.\ S.\ Dias {\it et al.}, Soft Matter {\bf 14}, 1903…
An ordinary state-based peridynamic material model is proposed for single sheet graphene. The model is calibrated using coarse grained molecular dynamics simulations. The coarse graining method allows the dependence of bond force on bond…
The sodium dodecyl sulfate (SDS) surfactant is widely used in various applications, such as household products (e.g., shampoos, toothpaste, detergents, and cleaning products) and food manufacturing (e.g., emulsifiers). To investigate its…
Magnetoelasticity plays a crucial role in numerous magnetic phenomena, including magnetocalorics, magnon excitation via acoustic waves, and ultrafast demagnetization/Einstein-de Haas effect. Despite a long-standing discussion on…
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…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we employ CSP to perform high-throughput exploration of the crystal energy landscape of…
Phyllosilicate clays have diverse applications in packaging industries and are found highly suitable for formulation, including thermoplastic starch (TPS), polyethylene (PE), or their combination. We developed CG MARTINI-3 parameters of the…
Elastic filaments are vital to biological, physical and engineering systems, from cilia driving fluid in the lungs to artificial swimmers and micro-robotics. Simulating slender structures requires intricate balance of elastic, body, active,…
We report here on the pitfalls of the simulation model introduced in the "Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field" [Journal of Chemical Theory and Computation 2018, 14, 11,…
A significant number of Kondo-lattice ferromagnets order perpendicular to the easy magnetization axis dictated by the crystalline electric field. The nature of this phenomenon has attracted considerable attention, but remains poorly…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
Magnonic crystals are magnetic metamaterials, that provide a promising way to manipulate magnetodynamic properties by controlling the geometry of the patterned structures. Here, we study the magnetodynamic properties of 1D magnonic crystals…
Martensitic and magnetic properties of ferromagnetic shape memory alloys are known to depend up on structural modulations and associated changes in the Fermi surface. These modulations although periodic and spanning over multiple unit…
In this article we introduce the MARTINI model of a widely used thermoresponsive polymer, Poly(N-isopropylacrylamide). Importantly, our model takes into account polymer's stereoregularity (i.e. tacticity). We highlight the effect of…
We derive and introduce anisotropic effective pair potentials to coarse-grain solutions of semiflexible rings polymers of various lengths. The system has been recently investigated by means of full monomer-resolved computer simulations,…