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Microscopic understanding of liquid properties is essential for advancing a wide range of applications from energy applications such as nuclear reactors and batteries to biomedical applications including drug delivery and microfluidics.…
CO2 injection into a saline aquifer crossed by a tectonic fault is studied with coupled fluid mechanics - geomechanics modeling. The simulation approach is based on coupling of the MUFITS reservoir simulator and the FLAC3D mechanical…
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…
The most important factor for quantitative results in molecular dynamics simulation are well developed force fields and models. In the present work, the development of new models and the usage of force fields from the literature in large…
Recent discussions of RHIC data emphasized the exciting possibility that the matter produced in nucleus-nucleus collisions shows properties of a near-perfect fluid. Here, we aim at delineating the applicability of fluid dynamics, which is…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…
Aqueous batteries play an increasingly important role for the development of sustainable and safety-prioritised energy storage solutions. Compared to conventional lithium-ion batteries, the cell chemistry in aqueous batteries share many…
Hydrogen bonds are a common feature in protein folding and aggregation. Due to their chemical peculiarities in terms of strength and directionality, a particular attention must be paid to the definition of the hydrogen bond potential…
Structural materials are broadly used in applications such as nuclear vessels, high-temperature processes, and civil construction. Usually, during their placing and lifespan, they may present free or chemically bonded liquid phases in their…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
We use a simple and efficient computer model to investigate the physical properties of bilayer membranes. The amphiphilic molecules are modeled as short rigid trimers with finite range pair interactions between them. The pair potentials…
Collisions of actinide nuclei form, during very short times of few zs ($10^{-21}$ s), the heaviest ensembles of interacting nucleons available on Earth. Such collisions are used to produce super-strong electric fields by the huge number of…
Confined granular fluids, placed in a shallow box that is vibrated vertically, can achieve homogeneous stationary states thanks to energy injection mechanisms that take place throughout the system. These states can be stable even at high…
Process optimization in chemical engineering may be hindered by the limited availability of reliable thermodynamic data for fluid mixtures. Remarkable progress is being made in predicting thermodynamic mixture properties by machine learning…
Mechanical and thermodynamic properties, including the influence of crystal defects, are critical for evaluating materials in engineering applications. Molecular dynamics simulations provide valuable insight into these mechanisms at the…
Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…