Related papers: Comparing different coarse-grained potentials for …
We discuss the reliability of integral-equation methods based on several commonly used closure relations in determining the phase diagram of coarse-grained models of soft-matter systems characterized by mutually interacting soft and…
A versatile and transferable coarse-grained (CG) model was developed to investigate the self-assembly of two ubiquitous methacrylate-based copolymers: poly(ethylene oxide-b-methylmethacrylate) (PEO-b-PMMA) and poly(ethylene…
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…
We consider the imitative monomer-dimer model on the complete graph introduced in [1]. It was understood that this model is described by the monomer density and has a phase transition along certain critical line. By reverting the model to a…
We present an application of Wertheim's Thermodynamic Perturbation Theory (TPT1) to a simple coarse grained model made of flexibly bonded Lennard-Jones monomers. We use both the Reference Hyper-Netted-Chain (RHNC) and Mean Spherical…
We consider a coarse-grained model in which polymers under good-solvent conditions are represented by soft spheres whose radii, which should be identified with the polymer radii of gyrations, are allowed to fluctuate. The corresponding pair…
The influence of the uncertainties of the equation of state empirical parameters on the neutron stars crust-core phase transition is explored within a meta-modeling approach, in which the energy per particle is expanded as a Taylor series…
The present manuscript gives a theoretical description of the first-order phase transition in a cell fluid model with a modified Morse potential and additional repulsive interaction. In the framework of the grand canonical ensemble, the…
The phase field crystal (PFC) model captures the elastic and topological properties of crystals with a single scalar field at small undercooling. At large undercooling, new foam-like behavior emerges. We characterize this foam phase of the…
Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-called Approximate Non-Conformal (ANC) and generalized…
In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths,…
(Abridged). We present numerical simulations of isothermal, MHD, supersonic turbulence, designed to test various hypotheses frequently assumed in star formation(SF) theories. We consider three simulations, each with a different combination…
Phase-Field Crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
The Delta a photometric system provides an efficient observational method to identify and distinguish magnetic and several other types of chemically peculiar (CP) stars of spectral types B to F from other classes of stars in the same range…
Context : Despite the low cosmic abundance of deuterium (D/H ~ 1e-5), large degrees of deuterium fractionation in molecules are observed in star forming regions with enhancements that can reach 13 orders of magnitude, which current models…
The thermal evolution of hypernuclear compact stars is studied for stellar models constructed on the basis of covariant density functional theory in Hartree and Hartree-Fock approximation. Parametrizations of both types are consistent with…
Recent observations of the HDO/H$_2$O ratio toward protostars in isolated and clustered environments show an apparent dichotomy, where isolated sources show higher D/H ratios than clustered counterparts. Establishing which physical and…
State-of-the-art cosmological hydrodynamical simulations of galaxy formation have reached the point at which their outcomes result in galaxies with ever more realism. Still, the employed sub-grid models include several free parameters such…
Understanding the dynamics of soft colloids, such as star polymers, dendrimers, and microgels, is of scientific and practical importance. It is known that the excluded volume effect plays a key role in colloidal dynamics. Here, we propose a…