Related papers: Thermodynamic consistency in variable-level coarse…
We consider a coarse-grained (CG) model with pairwise interactions, suitable to describe low-density solutions of star-branched polymers of functionality $f$. Each macromolecule is represented by a CG molecule with $(f+1)$ interaction…
The structural and thermodynamic properties of fluids whose molecules interact via potentials with a hard-core plus a square well, a square shoulder, and a second square well, are considered. Those properties are derived by using a…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
We extend our previously developed coarse-graining strategy for linear polymers with a tunable number n of effective atoms (blobs) per chain [D'Adamo et al., J. Chem. Phys. 137, 4901 (2012)] to polymer systems in thermal crossover between…
It is commonly accepted that in concentrated solutions or melts high-molecular weight polymers display random-walk conformational properties without long-range correlations between subsequent bonds. This absence of memory means, for…
The ordering kinetics of standing cylinder-forming polystyrene-block-poly (methyl methacrylate) block copolymers (molecular weight: 39 kg/mol) close to the order-disorder transition is experimentally investigated following the temporal…
Hydrodynamic transport coefficients may be evaluated from first principles in a weakly coupled scalar field theory at arbitrary temperature. In a theory with cubic and quartic interactions, the infinite class of diagrams which contribute to…
"Fluid polyamorphism" is the existence of different condensed amorphous states in a single-component fluid. It is either found or predicted, usually at extreme conditions, for a broad group of very different substances, including helium,…
It is known that a finite-size homogeneous granular fluid develops an hydrodynamic-like instability when dissipation crosses a threshold value. This instability is analyzed in terms of modified hydrodynamic equations: first, a source term…
The rapid collapse of a polymer, due to external forces or changes in solvent, yields a long-lived `crumpled globule.' The conjectured fractal structure shaped by hierarchical collapse dynamics has proved difficult to establish, even with…
A thermodynamically consistent particle-based model for fluid dynamics with continuous velocities and a non-ideal equation of state is presented. Excluded volume interactions are modeled by means of biased stochastic multiparticle…
An intriguing phenomenon displayed by granular flows and predicted by kinetic-theory-based models is the instability known as particle "clustering," which refers to the tendency of dissipative grains to form transient, loose regions of…
We compare theoretical and simulation results for static and dynamic properties for a model of particles interacting via a spherically symmetric repulsive ramp potential. The model displays anomalies similar to those found in liquid water,…
Conformations of a single-component bottle-brush polymer with a fully flexible backbone under poor solvent conditions are studied by molecular-dynamics simulations, using a coarse-grained bead-spring model with side chains of up to N=40…
In systems with detailed balance, the stationary distribution and the equilibrium distribution are identical, creating a clear connection between energetic and entropic quantities. Many driven systems violate detailed balance and still pose…
A dynamical atomistic chain to simulate mechanical properties of a one-dimensional material with zero temperature may be modelled by the molecular dynamics (MD) model. Because the number of particles (atoms) is huge for a MD model, in…
We introduce a high dimensional symplectic map, modeling a large system consisting of weakly interacting chaotic subsystems, as a toy model to analyze the interplay between single-particle chaotic dynamics and particles interactions in…
A simple expression for the composition dependence of the Flory-Huggins interaction parameter of polymer/solvent systems reported earlier is used to model the demixing of polymer solutions into two liquid phases. To this end the system…
Some existing approaches to modeling the thermodynamics of moist air make approximations that break $\textit{thermodynamic consistency}$, such that the resulting thermodynamics do not obey the 1st and 2nd laws or have other inconsistencies.…
Based on the wormlike chain model, a coarse-grained description of the nonlinear dynamics of a weakly bending semiflexible polymer is developed. By means of a multiple scale perturbation analysis, a length-scale separation inherent to the…