Related papers: Modeling polyelectrolyte hydration from a multi sc…
The solvent quality determines the collapsed or the expanded state of a polymer. For example, a polymer dissolved in a poor solvent collapses, whereas in a good solvent it opens up. While this standard understanding is generally valid,…
In experimental systems, colloidal particles are virtually always at least somewhat polydisperse, which can have profound effects on their ability to crystallize. Unfortunately, accurately predicting the effects of polydispersity on phase…
Discrete particle simulations are widely used to study large-scale particulate flows in complex geometries where particle-particle and particle-fluid interactions require an adequate representation but the computational cost has to be kept…
We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit…
Inspired by recent experiments and simulations on pattern formation in biomolecules by optical tweezers, a theoretical description based on reference interaction site model (RISM) integral equation method is developed to calculate the…
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a…
A mesoscale model with molecular resolutions is presented for the dipalmitoyl-phosphatidylcholine (DPPC) and 1-palmitoyl-2-oleyl-sn-glycero-3-phosphocholine (POPC) monolayer simulations at the air-water interface using many-body dissipative…
The behavior of a polyelectrolyte adsorbed on a charged surface of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low ionic strength medium, the transition is first-order…
Although electrolyte density measurements have been reported for over a century, employing them to obtain accurate partial molar volume (PMV) profiles as a function of salt concentration has remained elusive. Obtaining such curves requires…
The smoothed particle hydrodynamics (SPH) method has been widely used to simulate incompressible and slightly compressible fluid flows. Adaptive refinement strategies to dynamically increase the resolution of the particles to capture sharp…
Electrolyte theories enable to describe the structural and dynamical properties of simple electrolytes in solution, such as sodium chloride in water. Using these theories for aqueous solutions of charged nanoparticles is a straightforward…
Square water takes into account the directionality of hydrogen bonds. The model is reviewed and its properties as a solvent for apolar particles are studied through Monte Carlo simulations. Specific heat measurements are used to identify…
Efficient, accurate, and adaptable implicit solvent models remain a significant challenge in the field of molecular simulation. A recent implicit solvent model, IS-SPA, based on approximating the mean solvent force using the superposition…
Inspired by recent experimental observations of anomalously large decay lengths in concentrated electrolytes, we revisit the Restricted Primitive Model (RPM) for an aqueous electrolyte. We investigate the asymptotic decay lengths of the…
As a model of soft confinement for polymers, we investigated equilibrium shapes of a flexible vesicle that contains a phase-separating polymer solution. To simulate such a system, we combined the phase field theory (PFT) for the vesicle and…
The goal of this paper is to develop and analyze some fully discrete finite element methods for a displacement-pressure model modeling swelling dynamics of polymer gels under mechanical constraints. In the model, the swelling dynamics is…
The properties of semidilute polymer solutions are investigated at equilibrium and under shear flow by mesoscale simulations, which combine molecular dynamics simulations and the multiparticle collision dynamics approach. In semidilute…
Recent theory and experiments have shown how the buildup of a high-concentration polymer layer at a one-dimensional solvent-air interface can lead to an evaporation rate that scales with time as $t^{-1/2}$ and that is insensitive to the…
Understanding the complex viscoelastic properties of polymeric liquids remains a challenge in materials science and soft matter physics. Here, we present a simple and computationally efficient criterion for the topological constraints in…
Specifically, we examine concentrations from [NaCl]=1m to [NaCl]=6m, where 6.1m represents the solubility threshold of NaCl in H2O. For the water model, we employ the flexible TIP4P/$\epsilon_{Flex}$ model, which offers an enhanced…