Motility-induced phase separation (MIPS) is the hallmark of non-equilibrium transition in active matter. Here, by means Brownian dynamics simulations, we determine behavior and critical point for induced motility a two-dimensional system soft particles, whose interaction modeled generalized purely repulsive Weeks–Chandler–Andersen potential. We refer to this model as particles. analyze influence particle softness on MIPS show that liquid–gas coexistence region wider, softer interparticle...

In this work, we employ a recent approach to characterize the hard-sphere (HS) fluid by means of continuous interaction potential, commonly referred as pseudo in order determine HS transport coefficients function volume fraction for three-dimensional mono disperse fluid. Using equilibrium molecular dynamics simulations, time-dependent velocity, shear stress, and energy flux autocorrelation functions use them within Green–Kubo framework compute self-diffusion, viscosity, thermal conductivity...

In the same sense as in extended law of corresponding states [M. Noro and D. Frenkel, J. Chem. Phys. 113, 2941 (2000)], we propose use second virial coefficient to map hard-sphere potential onto a continuous potential. We show that this criterion provides accurate results when is used, for example, computer simulations reproduce physical properties systems with hard-core interactions. also demonstrate route straightforwardly applicable any spatial dimension, does not depend on particle...

Competing interaction fluids have become ideal model systems to study a large number of phenomena, for example, the formation intermediate range order structures, condensed phases not seen in driven by purely attractive or repulsive forces, onset particle aggregation under in- and out-of-equilibrium conditions, which results birth reversible irreversible aggregates clusters whose topology morphology depend additionally on thermodynamic constrictions, dynamics that has strong influence...

Brownian motion is a feature of colloidal particles immersed in liquid-like environment. Usually, it can be described by means the generalised Langevin equation (GLE) within framework Mori theory. In principle, all quantities that appear GLE calculated from molecular information whole system, i.e., colloids and solvent molecules. this work, extensive Molecular Dynamics simulations, we study effects microscopic details thermodynamic state on movement single nano-colloid. particular, consider...

Transport coefficients like shear, bulk and longitudinal viscosities are sensitive to the intermolecular interaction potential finite size effects when numerically determined. For hard-sphere (HS) fluid, such transport properties determined almost exclusively with computer simulations. However, their systematic determination analysis throughout shear stress correlation functions Green-Kubo formalism can not be done due discontinuous nature of potential. Here, we use pseudo (PHS) determine...

We present a systematic study of the self-diffusion coefficient for fluid particles interacting via square-well pair potential by means molecular dynamics simulations in canonical (N, V, T) ensemble. The discrete nature interaction is modeled constant force approximation, and determined several densities at supercritical thermodynamic states. dependence on range λ analyzed 1.1 ≤ 1.5. obtained simulation results are agreement with predicted Enskog method. Additionally, we show that diffusion...

Thermodynamics, structure and dynamics of a water-like model in 2 3 dimensions.

The discrete hard-sphere (HS), square-well (SW), and square-shoulder (SS) potentials have become the battle horse of molecular complex fluids because they contain basic elements to describe thermodynamic, structural, transport properties both types fluids. mathematical simplicity these allows us obtain some analytical results despite nature complexity modeled systems. However, divergent forces arising at potential discontinuities may lead severe issues when are used in computer simulations...

Thermodynamic and transport properties of particles interacting via the triangular-well potential in range 1.4≤λ≤2.6 have been studied using perturbation theory Molecular Dynamics simulations. We present thermodynamic such as vapour-liquid coexistence, vapour pressures, density for different values attractive potential. Good agreement is observed between theoretical approach computer simulations a wide densities, temperatures, pressures. Additionally, we show Dynamic simulation results...

In this work we implement a machine learning method based on an artificial neural network to predict the thermodynamic state of liquid using only its microscopic structure provided by radial distribution function.

In this work a systematic study over wide number of final thermodynamic states for two gel-forming liquids was performed. Such kind gel formers are distinguished by their specific interparticle interaction potential. We explored several determining the thermodynamic, structural and dynamic properties both after sudden temperature change. The analysis allows to identify that liquid with short range attraction long repulsion lacks stable gas-liquid phase separation liquid, in contrast...

A model for anomalous transport of tracer particles diffusing in complex media two dimensions is proposed. The takes into account the characteristics persistent motion that active bath transfer to tracer, thus proposed here extends Brownian motion, which stochastic dynamics orientation propelling force described by scale (sBm), identified a time dependent diffusivity form $D_\beta\propto t^{\beta-1}$, $\beta>0$. If $\beta\neq1$, sBm highly non-stationary and suitable describe such...

A model for anomalous transport of tracer particles diffusing in complex media two dimensions is proposed. The takes into account the characteristics persistent motion that an active bath transfers to tracer; thus, proposed here extends Brownian motion, which stochastic dynamics orientation propelling force described by scaled (sBm), identified time-dependent diffusivity form D_{β}∝t^{β-1}, β>0. If β≠1, sBm highly nonstationary and suitable describe such nonequilibrium induced media. In this...

We report on the friction and diffusion of a single mobile nano-colloidal disk, whose size mass are one two orders magnitude, respectively, greater than molecules host solvent; all particles restricted to move in two-dimensional space. Using molecular dynamics simulations, variation transport coefficients as function thermodynamic state supporting fluid, particular, around those states neighbourhood liquid-liquid phase coexistence, is investigated. The coefficient determined through fit...

It has been both experimentally and theoretically observed that the structural dynamical properties of glass-forming fluids can be scaled described within dynamic universality class hard spheres. One key predictions this is long-time equivalence between Brownian Molecular dynamics systems governed by same kind interaction potential. However, application extent principle not validated for two-dimensional systems. To end, we employ Dynamics simulations to validate in case, analysing made up...

Studies of the effects particle-size polydispersity or particle interactions on active matter have been limited to determine and analyze system short-time dynamics in high-density regime. On other hand, structural behavior systems are relevance received much less attention. In this paper, we comprehensively size dispersion pseudo hard-disk Brownian particles, its at different densities self-propelling velocities, thus elucidating interplay these features with polydispersity. This is...

In this work an artificial neural network (ANN) was used to determine the pressure and internal energy equations of state noble gases some molecular liquids by predicting thermodynamic variables like density temperature encoded in radial distribution function. The ANN is trained predict using only structural data. Then, predicted values are compute real such as argon, neon, krypton xenon well nitrogen, carbon dioxide, methane ethylene. order assess predictions relative percentage error with...

The main goal of this work is to accurately reproduce the structural properties attractive systems modelled by hard-sphere plus square-well (HS+SW) interaction potential. Based on optimized random phase approximation (ORPA), part potential treated as a perturbation term. We are able obtain an analytical expression for structure factor $ S \left( k \right) which reproduces low density limit. microscopical fluid several SW fluids computed and compared with Monte Carlo (MC) simulation results...