Monte Carlo simulations of the solid-liquid transition in hard spheres and colloid-polymer mixtures

Abstract

Monte Carlo simulations at constant pressure are performed to study coexistence and interfacial properties of the liquid-solid transition in hard spheres and in colloid-polymer mixtures. The latter system is described as a one-component Asakura-Oosawa (AO) model where the polymer's degrees of freedom are incorporated via an attractive part in the effective potential for the colloid-colloid interactions. For the considered AO model, the polymer reservoir packing fraction is eta_p^r=0.1 and the colloid-polymer size ratio is q=sigma_p/σ=0.15 (with sigma_p and sigma the diameter of polymers and colloids, respectively). Inhomogeneous solid-liquid systems are prepared by placing the solid fcc phase in the middle of a rectangular simulation box creating two interfaces with the adjoined bulk liquid. By analyzing the growth of the crystalline region at various pressures and for different system sizes, the coexistence pressure p_co is obtained, yielding p_co=11.576 k_BT/sigma^3 for the hard sphere system and p_co=8.0 k_BT/sigma^3 for the AO model (with k_B the Boltzmann constant and T the temperature). Several order parameters are introduced to distinguish between solid and liquid phases and to describe the interfacial properties. From the capillary-wave broadening of the solid-liquid interface, the interfacial stiffness is obtained for the (100) crystalline plane, giving the values gamma=0.49 k_BT/sigma^2 for the hard-sphere system and gamma=0.95 k_BT/sigma^2 for the AO model.

11 pages, 13 figures

References in corpus (6)

• Capillary Waves in a Colloid-Polymer Interface
• The equilibrium intrinsic crystal-liquid interface of colloids
• Computer simulation studies of finite-size broadening of solid-liquid interfaces: From hard spheres to nickel
• The isotropic-nematic interface in suspensions of hard rods: Mean-field properties and capillary waves
• Statics and Dynamics of Colloid-Polymer Mixtures Near Their Critical Point of Phase Separation: A Computer Simulation Study of a Continuous AO Model
• Accurate description of bulk and interfacial properties in colloid-polymer mixtures

Cited by in corpus (41)

• Tension and stiffness of the hard sphere crystal-fluid interface
• Crystallization kinetics of colloidal model suspensions: recent achievements and new perspectives
• Colloidal Hard Spheres: Triumphs, Challenges and Mysteries
• Computing Gibbs free energy differences by interface pinning
• Equilibrium fluid-solid coexistence of hard spheres
• Crystal-liquid interfacial free energy via thermodynamic integration
• Logarithmic Finite-Size Effects on Interfacial Free Energies: Phenomenological Theory and Monte Carlo Studies
• Free energies, vacancy concentrations and density distribution anisotropies in hard--sphere crystals: A combined density functional and simulation study
• Monte Carlo Methods for Estimating Interfacial Free Energies and Line Tensions
• Finite size effects on liquid-solid phase coexistence and the estimation of crystal nucleation barriers
• Description of hard sphere crystals and crystal-fluid interfaces: a critical comparison between density functional approaches and a phase field crystal model
• Packing Confined Hard Spheres Denser with Adaptive Prism Phases
• Crystal-liquid interfacial free energy of hard spheres via a novel thermodynamic integration scheme
• Experimental studies of crystal nucleation: metals and colloids
• Solid phase properties and crystallization in simple model systems
• Hard sphere fluids confined between soft repulsive walls: A comparative study using Monte Carlo and density functional methods
• Classical density functional theory, unconstrained crystallization, and polymorphic behavior
• Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension
• Determination of the origin and magnitude of logarithmic finite-size effects on interfacial tension: Role of interfacial fluctuations and domain breathing
• Frustration of the isotropic-columnar phase transition of colloidal hard platelets by a transient cubatic phase
• On the determination of phase boundaries via thermodynamic integration across coexistence regions
• Classical Nucleation Theory for the Crystallization Kinetics in Sheared Liquids
• Bridging and depletion mechanisms in colloid-colloid effective interactions: A reentrant phase diagram
• Free Energy Barriers for Crystal Nucleation from Fluid Phases
• Polymer-Enforced Crystallization of a Eutectic Binary Hard Sphere Mixture
• Simulation of fluid-solid coexistence in finite volumes: A method to study the properties of wall-attached crystalline nuclei
• Crystal nuclei in melts: A Monte Carlo simulation of a model for attractive colloids
• Methods to Compute Pressure and Wall Tension in Fluids containing Hard Particles
• A simple and accurate method to determine fluid-crystal phase boundaries from direct coexistence simulations
• [N]pT Monte Carlo Simulations of the Cluster-Crystal-Forming Penetrable Sphere Model
• Tethered Monte Carlo: Managing rugged free-energy landscapes with a Helmholtz-potential formalism
• Mode expansion for the density profile of crystal-fluid interfaces: Hard spheres as a test case
• To make a glass - avoid the crystal
• Structure and dynamics of interfaces between two coexisting liquid crystalline phases
• Phase diagram of mixtures of colloids and polymers in the thermal crossover from good to $\theta$ solvent
• From Nuclei to Micro-Structure in Colloidal Crystallization: Investigating Intermediate Length Scales by Small Angle Laser Light Scattering
• Fluid phase separation inside a static periodic field: an effectively two-dimensional critical phenomenon
• Equilibrium Fluid-Crystal Interfacial Free Energy of Bcc-Crystallizing Aqueous Suspensions of Polydisperse Charged Spheres
• d-SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations
• Mean properties and Free Energy of a few hard spheres confined in a spherical cavity
• Huge broadening of the crystal-fluid interface for sedimenting colloids