Related papers: Quasi-chemical theory with a soft cutoff
Understanding the behavior of molecules interacting with superfluid helium represents a formidable challenge and, in general, requires approaches relying on large-scale numerical simulations. Here we demonstrate that experimental data…
Classical nucleation theory is used to estimate the free-energy barrier to nucleation of the solid phase of particles interacting via a potential which has a short-ranged attraction. Due to the high interfacial tension between the fluid and…
A system of patchy colloidal particles interacting with a solute that can associate multiple times in any direction is a useful model for patchy colloidal mixtures. Despite the simplicity of the interaction, because of the presence of…
The solvation of charged, nanometer-sized spherical solutes in water, and the effective, solvent-induced force between two such solutes are investigated by constant temperature and pressure Molecular Dynamics simulations of model solutes…
We perform systematic simulation experiments on model systems with soft-sphere repulsive interactions to test the predicted dynamic equivalence between soft-sphere liquids with similar static structure. For this we compare the simulated…
A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures.…
A gaussian distribution of binding energies, but conditioned to exploit generally available information on packing in liquids, provides a statistical-thermodynamic theory of liquid water that is structurally non-committal, molecularly…
Nanoparticles (NPs) in contact with biological fluid adsorb biomolecules into a corona. This corona comprises proteins that strongly bind to the NP (hard corona) and loosely bound proteins (soft corona) that dynamically exchange with the…
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key…
Non-Fermi liquids arise when metals are subject to singular interactions mediated by soft collective modes. In the absence of well-defined quasiparticle, universal physics of non-Fermi liquids is captured by interacting field theories which…
We present a sampling-based approach to reasoning about the caging-based manipulation of rigid and a simplified class of deformable 3D objects subject to energy constraints. Towards this end, we propose the notion of soft fixtures extending…
Recently developed strong-coupling theory open up the possibility of treating quantum-mechanical systems with hard-wall potentials via perturbation theory. To test the power of this theory we study here the exactly solvable quantum…
The interactions of hydrated ions with solution and interface partners are strong on a chemical energy scale. Here, we test the foremost \textit{ab initio theory} for evaluation of hydration free energies of ions, namely,…
Quantum fluid (or hydrodynamic) models provide an attractive alternative for the modeling and simulation of the electron dynamics in nano-scale objects. Compared to more standard approaches, such as density functional theory or phase-space…
The ideas presented in this proceeding aims to be a first step towards a description of hadronic collisions where all soft processes are fundamentally strongly coupled and the same Universal strongly coupled physics drives both initial and…
A survey on the dynamical and thermodynamical properties of plasmas with strong Coulomb interactions in the quasi-classical density-temperature region is given. First the basic theoretical concepts describing nonideality are discussed. The…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
The present work proposes an approach for fluid-solid and contact interaction problems including thermo-mechanical coupling and reversible phase transitions. The solid field is assumed to consist of several arbitrarily-shaped, undeformable…
Simulation approaches for fluid-structure-contact interaction, especially if requested to be consistent even down to the real contact scenarios, belong to the most challenging and still unsolved problems in computational mechanics. The main…
With the rapid development of quantum technology, one of the leading applications is the simulation of chemistry. Interestingly, even before full scale quantum computers are available, quantum computer science has exhibited a remarkable…