Related papers: The Joint Solvation Interaction
A systematic comparison of three approximate self-interaction corrections (SICs), Perdew-Zunger SIC, Lundin-Eriksson SIC and extended Fermi-Amaldi SIC, is performed for a model Hamiltonian whose exact many-body solution and exact…
A general class of nonadditive sticky-hard-sphere binary mixtures, where small and large spheres represent the solvent and the solute, respectively, is introduced. The solute-solute and solvent-solvent interactions are of hard-sphere type,…
We present a novel formulation based on an immersed coupling of Isogeometric Analysis (IGA) and Peridynamics (PD) for the simulation of fluid-structure interaction (FSI) phenomena for air blast. We aim to develop a practical computational…
The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the…
A unified fluid-structure interaction (FSI) formulation is presented for solid, liquid and mixed membranes. Nonlinear finite elements (FE) and the generalized-alpha scheme are used for the spatial and temporal discretization. The membrane…
A recently introduced numerical scheme for calculating self-diffusion coefficients of solid objects embedded in lipid bilayer membranes is extended to enable calculation of hydrodynamic interactions between multiple objects. The method is…
The forces between charged macromolecules, usually given in terms of osmotic pressure, are highly affected by the intervening ionic solution. While in most theoretical studies the solution is treated as a homogeneous structureless…
The high-energy tail of the distribution of solute-solvent interaction energies is poorly characterized for condensed systems, but this tail region is of principal interest in determining the excess free energy of the solute. We introduce…
Multiparticle collision dynamics (MPCD) enables to simulate fluid dynamics including both hydrodynamics and thermal fluctuations. Its main use concerns complex fluids, where the solvent interacts with concentrated solutes, may they be…
In this paper, we propose and validate a Joint-Initiative Supervised Autonomy (JISA) framework for Human-Robot Interaction (HRI), in which a robot maintains a measure of its self-confidence (SC) while performing a task, and only prompts the…
Nowadays, hydrogen activation by frustrated Lewis pairs (FLPs) and their applications have been demonstrated to be one of emerge research topics in the field of catalysis. Previous studies have shown that the thermodynamics of these…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…
We present a new approach for the mechanically consistent modelling and simulation of fluid-structure interactions with contact. The fundamental idea consists of combining a relaxed contact formulation with the modelling of seepage through…
We investigate the dynamics of bipartite entanglement after the sudden junction of two leads in interacting integrable models. By combining the quasiparticle picture for the entanglement spreading with Generalised Hydrodynamics we derive an…
In this work we revisit the Axial Third Nearest Neighbour Ising (A3NNI) chain and examine in detail some aspects of its phase behaviour ensuing from competing interactions and resulting frustration. We probe the phase behaviour with two…
Fundamental studies of the effect of specific ions on hydrophobic interactions are driven by the need to understand phenomena such as hydrophobically driven self-assembly or protein folding. Using beta-peptide-inspired nano-rods, we…
Adhesive forces are capable of deforming a soft elastic object when it comes in contact with a flat rigid substrate. The contact is in stable equilibrium if the total energy of the system arising from the elastic and surface forces exhibits…
We study a nonlinear, unsteady, moving boundary, fluid-structure (FSI) problem in which the structure is composed of two layers: a thin layer which is in contact with the fluid, and a thick layer which sits on top of the thin structural…
Soft pair potentials predict a reentrant liquid phase for high concentrations, a behavior not observed experimentally. Here, very soft microgels confined at an oil-water interface are used as a model system of particles interacting via a…
Non-local electrostatic interactions associated with the finite solvent size and ion polarizability are investigated within the mean-field linear response theory. To this end, we introduce a field theoretic model of a polar liquid composed…