Search results for "Statistical physics"

Activity mediated phase separation: Can we understand phase behavior of the nonequilibrium problem from an equilibrium approach?

2016

We present results for structure and dynamics of mixtures of active and passive particles, from molecular dynamics (MD) simulations and integral equation theory (IET) calculations, for a physically motivated model. The perfectly passive limit of the model corresponds to the phase-separating Asakura-Oosawa model for colloid-polymer mixtures in which, for the present study, the colloids are made self-propelling by introducing activity in accordance with the well known Vicsek model. Such activity facilitates phase separation further, as confirmed by our MD simulations and IET calculations. Depending upon the composition of active and passive particles, the diffusive motion of the active specie…

Erratum: “Computing absolute free energies of disordered structures by molecular simulation” [J. Chem. Phys. 131, 231102 (2009)]

2011

Fluctuations and elastic properties of lipid membranes in the gel Lβ′ state: a coarse-grained Monte Carlo study

2010

We study the stress distribution profiles and the height and thickness fluctuations of lipid membranes in the gel L-beta ' state by Monte Carlo simulations of a generic coarse-grained model for lipid membranes, which reproduces many known properties of dipalmitoylphosphatidyncholine (DPPC) bilayers. The results are related to the corresponding properties of fluid membranes, and to theoretical predictions for crystalline and hexatic membranes. One striking observation is that the spontaneous curvature of the monolayers changes sign from the fluid to the gel phase. In the gel-phase, the long-wavelength height fluctuations are suppressed, and the fluctuation spectrum is highly anisotropic. In …

Linear scaling exchange gradients for Hartree–Fock and hybrid density functional theory

2000

Abstract A new method is introduced which allows to form the exchange part of self-consistent field energy gradients in a way which scales linearly with molecular size for molecules with a non-vanishing HOMO–LUMO gap. This is not only important for Hartree–Fock but as well for the popular hybrid density functional theory methods. The method preserves the optimized integral-driven structure of conventional direct methods. Efficiency and scaling behavior of the new method are illustrated for DNA fragments.

Publisher’s Note: “Transition state ensemble optimization for reactions of arbitrary complexity” [J. Chem. Phys. 143, 134111 (2015)]

2015

Disorder and interactions in systems out of equilibrium : the exact independent-particle picture from density functional theory

2017

Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of non-equilibrium systems with disorder and interactions. Our results show that interactions smoothen the effective disorder landscape, but do not necessarily increase the current, due to the competition of disorder screening and effective bias. This puts forward DFT as a diagnostic tool to understand disorder screening in a wide class of interacting disordered systems.

A Coherent derivation of an average ion model including the evolution of correlations between different shells

2013

We propose in this short note a method enabling to write in a systematic way a set of refined equations for average ion models in which correlations between populations are taken into account, starting from a microscopic model for the evolution of the electronic configura- tion probabilities. Numerical simulations illustrating the improvements with respect to standard average ion models are presented at the end of the paper.

A fast and efficient modified sectional method for simulating multicomponent collisional kinetics

1999

A fast and efficient method for simulating the evolution of internally mixed multicomponent particle size distributions for aerosol coagulation and droplet coalescence is developed. The technique is based upon a bin-wise sectionalization of the particle mass domain and by imposing the condition of mass conservation for each component. The distribution of each species as a function of the total particle mass is represented in each mass bin as a two-parameter exponential function. Particles of a given mass are assumed to be internally homogeneously mixed. The method is shown to be numerically stable for a wide range of time steps. The numerical solution is compared with both analytical result…

A numerical study of attraction/repulsion collective behavior models: 3D particle analyses and 1D kinetic simulations

2013

39p; International audience; We study at particle and kinetic level a collective behavior model based on three phenomena: self-propulsion, friction (Rayleigh effect) and an attractive/repulsive (Morse) potential rescaled so that the total mass of the system remains constant independently of the number of particles N . In the first part of the paper, we introduce the particle model: the agents are numbered and described by their position and velocity. We iden- tify five parameters that govern the possible asymptotic states for this system (clumps, spheres, dispersion, mills, rigid-body rotation, flocks) and perform a numerical analysis on the 3D setting. Then, in the second part of the paper…

Order-disorder phase transition in random-walk networks

2004

In this paper we study in detail the behavior of random-walk networks (RWN's). These networks are a generalization of the well-known random Boolean networks (RBN's), a classical approach to the study of the genome. RWN's are also discrete networks, but their response is defined by small variations in the state of each gene, thus being a more realistic representation of the genome and a natural bridge between discrete and continuous models. RWN's show a clear transition between order and disorder. Here we explicitly deduce the formula of the critical line for the annealed model and compute numerically the transition points for quenched and annealed models. We show that RBN's and the annealed…