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Iterative Monte Carlo algorithm has been constructed and tested for quantification of X-ray fluorescence analysis in order to determine the atomic composition of solid materials. The calculation model uses simulation code MCNP6 that…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
Multi-component polymer mixtures are ubiquitous in biological self-organization but are notoriously difficult to study computationally. Plagued by both slow single molecule relaxation times and slow equilibration within dense mixtures,…
The study explores machine learning methods for revealing chemical sensitivity in Helium spin-echo spectroscopy, in order to obtain ultra-sensitive surface analytic technique. We model bi-species co-adsorbed systems and demonstrate that by…
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
Alloy discovery is constrained by vast compositional spaces, competing objectives, and prohibitive experimental costs. Although simulations and machine learning have each accelerated parts of this process, unifying scientific knowledge,…
Numerical simulations of a complete laser powder bed fusion (LPBF) additive manufacturing (AM) process are extremely challenging or even impossible to achieve without a radical model reduction of the complex physical phenomena occurring…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
Numerical simulation of the laser powder bed fusion (LPBF) procedure for additive manufacturing (AM) is difficult due to the presence of multiple scales in both time and space, ranging from the part scale (order of millimeters/seconds) to…
Due to decelerating gains in single-core CPU performance, computationally expensive simulations are increasingly executed on highly parallel hardware platforms. Agent-based simulations, where simulated entities act with a certain degree of…
The association of ions in electrolyte solutions at very low concentration and low temperature is studied using computer simulations and quasi-chemical ion-pairing theory. The specific case of the restricted primitive model (charged hard…
Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch between the first- and second-quantization formalisms prevents…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
Corrosion presents a major challenge to the longevity and reliability of products across various industries, particularly in the aerospace sector. Corrosion arises from chemical processes occurring on an atomistic scale, which lead to…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…