Related papers: Ultrasoft primitive model of polyionic solutions: …
We analyze the equilibration process between two either fermionic or bosonic reservoirs containing ultracold atoms with a fixed total number of particles that are weakly connected via a few-level quantum system. We allow for both the…
We critically discuss and review the general ideas behind single- and multi-site coarse-grained (CG) models as applied to macromolecular solutions in the dilute and semi-dilute regime. We first consider single-site models with zero-density…
Although the behavior of entangled polymers in startup shear flows with constant shear rates has been thoroughly investigated, the response under creep has not been frequently considered. In this study, primitive chain network simulations,…
Electron spin-dependent chemical reactions in proteins, often discussed under the 'radical-pair mechanism', remain the leading microscopic proposal for magnetic field sensing in biology. Yet the essential physics is often obscured by the…
We develop a quasi-chemical theory for the study of packing thermodynamics in dense liquids. The situation of hard-core interactions is addressed by considering the binding of solvent molecules to a precisely defined `cavity' in order to…
Recent progress has been made in the numerical modelling of neutral microgel particles with a realistic, disordered structure. In this work we extend this approach to the case of co-polymerised microgels where a thermoresponsive polymer is…
Letting free polymers diffuse from solution into a crosslinked polymer gel is often a crucial processing step in the synthesis of multiphase polymer-based gels, e.g., core-shell microgels. Here we use coarse-grained molecular dynamics…
We investigate the qualitative dynamics of smooth solutions to the radially symmetric isentropic compressible Euler equations, focusing specifically on the evolution of rarefactive and compressive wave characters across three distinct…
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence,…
This work presents an intermediate resolution model of the hydrodynamics of colloidal particles based on a mixed Eulerian-Lagrangian formulation. The particle is constructed with a small set of overlapping Peskin's Immersed Boundary kernels…
We investigate the reliability of simulations of polyelectrolyte systems in aqueous environments, simulations that are performed using an efficient multi scale coarse grained polarizable pseudo-particle particle approach, denoted as pppl,…
Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the rigid ions approximation using high-performance graphics processors (GPU). In this article we assess the 10 most…
Polymer microgels exhibit intriguing macroscopic flow properties arising from their unique microscopic structure. Microgel colloids usually comprise a crosslinked polymer network with a radially decaying density profile, resulting in a…
Low-density neutron matter has been studied extensively for many decades, with a view to better understanding the properties of neutron-star crusts and neutron-rich nuclei. Neutron matter is beyond experimental control, but in the past…
Ultracold polar molecules with microwave shielding provide a powerful platform for exploring quantum many-body physics with strong, anisotropic interactions. We develop an extended Gross-Pitaevskii framework for bosonic molecules under…
The article presents a comprehensive study of counterion dynamics around a generic linear polyelectrolyte (PE) chain with the help of coarse-grained computer simulations. The ion-chain coupling is discussed in the form of binding time,…
We investigate a system of dense polyelectrolytes in solution. The Langevin dynamics of the system with linearized hydrodynamics is formulated in the functional integral formalism and a transformation made to collective coordinates. Within…
A coarse-grained description of the restricted primitive model is considered in terms of the local charge- and number-density fields. Exact reduction to a one-field theory is derived, and exact expressions for the number-density correlation…
A model of a finite cylindrical ion channel through a phospholipid membrane of width $L$ separating two electrolyte reservoirs is studied. Analytical solution of the Poisson equation is obtained for an arbitrary distribution of ions inside…
Ultracold collisions of the polyatomic species CaOH are considered, in internal states where the collisions should be dominated by long-range dipole-dipole interactions. The computed rate constants suggest that evaporative cooling can be…