Search results for "NOD"
showing 10 items of 4007 documents
Monte Carlo Study of Critical Point Shifts in Thin Films
2000
We report preliminary results of Monte Carlo simulations of critical point shifts in thin slit-like capillaries. By making use of the isomorphism with an Ising model subject to bulk and surface fields and employing a multi-cluster update algorithm with ghost-spin term we obtain the coexistence curve and the behavior at the critical point for various film thicknesses D.
Aqueous phase/nanoparticles interface: hydroxypropyl cellulose adsorption and desorption triggered by temperature and inorganic salts
2012
The study highlighted the main forces driving the adsorption of hydroxypropyl cellulose (HPC) onto clay nanoparticles with a disk-like shape (Laponite RD). Modeling the isothermal titration calorimetry data provided the key thermodynamic properties, which enabled us to discuss the microscopic aspects contributing to the energetic and the entropic changes of the polymer adsorption at the nanoparticle/liquid interface. We evidenced that the process is strongly enthalpy-driven and that the interactions lead to constraints of the HPC configuration at interface. The functionalized nanoparticles enhanced the polymer solubility in water expanding the one-phase area of the binodal curve. Temperatur…
Nucleation pathway and kinetics of phase-separating active Brownian particles
2016
Suspensions of purely repulsive but self-propelled Brownian particles might undergo phase separation, a phenomenon that strongly resembles the phase separation of passive particles with attractions. Here we employ computer simulations to study the nucleation kinetics and the microscopic pathway active Brownian disks take in two dimensions when quenched from the homogeneous suspension to propulsion speeds beyond the binodal. We find the same qualitative behavior for the nucleation rate as a function of density as for a passive suspension undergoing liquid-vapor separation, suggesting that the scenario of an effective free energy also extends to the kinetics of phase separation. We study the …
Critical end point behaviour in a binary fluid mixture
1997
We consider the liquid-gas phase boundary in a binary fluid mixture near its critical end point. Using general scaling arguments we show that the diameter of the liquid-gas coexistence curve exhibits singular behaviour as the critical end point is approached. This prediction is tested by means of extensive Monte-Carlo simulations of a symmetrical Lennard-Jones binary mixture within the grand canonical ensemble. The simulation results show clear evidence for the proposed singularity, as well as confirming a previously predicted singularity in the coexistence chemical potential [Fisher and Upton, Phys. Rev. Lett. 65, 2402 (1990)]. The results suggest that the observed singularities, particula…
Finite Size Effects in Thin Film Simulations
2003
Phase transitions in thin films are discussed, with an emphasis on Ising-type systems (liquid-gas transition in slit-like pores, unmixing transition in thin films, orderdisorder transitions on thin magnetic films, etc.) The typical simulation geometry then is a L xL x D system, where at the low confining L x L surfaces appropriate boundary “fields” are applied, while in the lateral directions periodic boundary conditions are used. In the z-direction normal to the film, the order parameter always is inhomogeneous, due to the boundary “fields” at the confining surfaces. When one varies the temperature T from the region of the bulk disordered phase to a temperature below the critical temperatu…
Monte carlo studies of phase transitions in polymer blends and block copolymer melts
1994
The unmixing transition of both symmetrical polymer blends AB (i.e. chain lengthsNA=NB=N) and asymmetrical ones (NB/NA=2,3) is studied by large-scale Monte Carlo simulations of the bond fluctuation model. Combination of semi-grand-canonical simulation techniques, «histogram reweighting» and finitesize scaling allows an accurate location of the coexistence curve in the critical region. The variation of the critical temperature with chain length (N) is studied and compared to theoretical predictions. For the symmetrical case, use of chain lengths up toN=512 allows a rough estimation of crossover scaling functions for the crossover from Ising to mean-field exponents. The order-disorder transit…
Phase separation versus wetting: A mean field theory for symmetrical polymer mixtures confined between selectively attractive walls
1996
Partially compatible symmetrical (N A # N B = N) binary mixtures of linear flexible polymers (A, B) are considered in the presence of two equivalent walls a distance D apart, assuming that both walls preferentially adsorb the same component. Using a Flory-Huggins type mean field approach analogous to previous work studying wetting phenomena in the semi-infinite version of this model, where D → ∞, it is shown that a single phase transition occurs in this thin film geometry, namely a phase separation between an A-rich and a B-rich phase (both phases include the bulk of the film). The coexistence curve is shifted to smaller values of the inverse Flory-Huggins parameter x -1 with decreasing D, …
Exponential Relaxation out of Nonequilibrium
1989
Simulation results are presented for a quench from a disordered state to a state below the coexistence curve. The model which we consider is the Ising model but with the dynamics governed by the Swendsen-Wang transition probabilities. We show that the resulting domain growth has an exponential instead of a power law behaviour and that the system is non-self-averaging while in nonequilibrium. The simulations were carried out on a parallel computer with up to 128 processors.
Growth of Domains and Scaling in the Late Stages of Phase Separation and Diffusion-Controlled Ordering Phenomena
1991
These lectures consider the kinetics of phase changes, induced by a sudden change of external thermodynamic parameters. E.g., we treat a system with a second-order transition at a critical temperature Tc (Fig. 1, left part). For T0 > Tc the system is disordered, while for T < Tc there is an order parameter ± ψ (implying one-component orderings, e.g., an Ising model; later we discuss generalizations). We consider a “quenching experiment”: The system is brought from an initially disordered state at T0 to a state at T where in equilibrium the system should be orderedl. Since no sign of ψ is preferred, the system starts forming locally ordered regions of either sign, separated by domain walls. …
Liquid-vapour phase behaviour of a symmetrical binary fluid mixture
1998
Using Monte-Carlo simulation and mean field calculations, we study the liquid-vapour phase diagram of a square well binary fluid mixture as a function of a parameter $\delta$ measuring the relative strength of interactions between particles of dissimilar and similar species. The results reveal a rich variety of liquid-vapour coexistence behaviour as $\delta$ is tuned. Specifically, we uncover critical end point behaviour, a triple point involving a vapour and two liquids of different density, and tricritical behaviour. For a certain range of $\delta$, the mean field calculations also predict a `hidden' (metastable) liquid-vapour binodal.