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Machine-learned (ML) coarse-grained (CG) models are a promising tool for significantly enhancing the efficiency of molecular simulations by systematically removing degrees of freedom while retaining fidelity to the underlying fine-grained…
The present article reports the governing influence of substituting the M2 site in nanoscale MFe2O4 spinel ferrites by different magnetic metals Fe,Mn,Co,Ni on magnetorheological and magneto elastoviscous behaviors of the corresponding…
Magnetic fluids are colloidal suspensions of ferromagnetic particles covered with a surfactant layer, dispersed in a host liquid. The existence of cooperative phenomena in such magnetic colloidal systems, makes the determining of their…
Diffusionless phase transitions are at the core of the multifunctionality of (magnetic) shape memory alloys, ferroelectrics and multiferroics. Giant strain effects under external fields are obtained in low symmetric modulated martensitic…
The computationally efficient classical MARTINI model is extended to simulate heat transfer simulations of water. The current MARTINI model, variations of it and other coarse grain water models focus on reproducing the thermodynamic…
Modeling microstructural evolution at large strains requires mechanical formulations that remain thermodynamically consistent while capturing significant lattice rotations and transformation-induced stresses. However, most existing…
Using holography, we analyse deep inelastic scattering of a flavor current from a strongly coupled quark-gluon plasma with a background magnetic field. The aim is to show how the magnetic field affects the partonic picture of the plasma.…
We discuss modulation phasons as a possible source of unusual elastic behavior of five-layer modulated (10\,M) martensite of the Ni-Mn-Ga shape memory alloy. This material exhibits anomalous macroscopic shear compliance along specific…
Lattice stability in a model of antiferromagnetic ring coupled to adiabatic phonons is investigated for different values of the spin and numbers of magnetic sites. The magneto-elastic transition is shown to be heavily affected by the spin…
A variety of spherical crystal x-ray imager (SCXI) diagnostics have been developed and fielded on Magnetized Liner Inertial Fusion (MagLIF) experiments at the Sandia National Laboratories Z-facility. These different imaging modalities…
"Realistic modeling" is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in…
We present a novel learning framework that consistently embeds underlying physics while bypassing a significant drawback of most modern, data-driven coarse-grained approaches in the context of molecular dynamics (MD), i.e., the availability…
Metal-organic frameworks (MOFs) stand as a promising chemically-active host scaffold for the encapsulation of functional guests, because they could enhance luminescent properties by molecular separation of fluorophores in the nanoscale…
Shape memory alloys (SMAs) exhibit hysteresis behaviors upon stress and temperature induced loadings. In this contribution, we focus on numerical simulations of microstructure evolution of cubic-to-tetragonal martensitic phase…
The temperature and magnetic field dependencies of Ni-Mn-Ga polycrystals deformation are investigated. Ingots were prepared by arc-melting in argon atmosphere and further annealing. A training procedure (cycling across the martensitic…
We review recent advances in machine learning (ML) force-field methods for Landau-Lifshitz-Gilbert (LLG) simulations of itinerant electron magnets, focusing on scalability and transferability. Built on the principle of locality, a deep…
Accelerated coarse-graining (CG) algorithms for simulating heterogeneous chemical reactions on surface systems have recently gained much attention. In the present paper, we consider such an issue by investigating the oscillation behavior of…
To investigate the impact of non-linear interactions on dynamic coarse graining, we study a simplified model system, featuring a tracer particle in a complex environment. Using a projection operator formalism and computer simulations, we…
The phase diagram of the Kondo lattice Hamiltonian with ferromagnetic Hund's coupling in the limit where the spin of the localized $t_{2g}$ electrons is classical is analyzed in one dimension as a function of temperature, electronic…
A thermodynamically consistent phase-field model is developed to study the non-isothermal grain coalescence during the sintering process, with a potential application to the simulation in unconventional sintering techniques, e.g. spark…