Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling and forward flux sampling: A comparison of simulation techniques
arXiv:1006.2925 · doi:10.1063/1.3506838
Abstract
Over the last number of years several simulation methods have been introduced to study rare events such as nucleation. In this paper we examine the crystal nucleation rate of hard spheres using three such numerical techniques: molecular dynamics, forward flux sampling and a Bennett-Chandler type theory where the nucleation barrier is determined using umbrella sampling simulations. The resulting nucleation rates are compared with the experimental rates of Harland and Van Megen [J. L. Harland and W. van Megen, Phys. Rev. E 55, 3054 (1997)], Sinn et al. [C. Sinn et al., Prog. Colloid Polym. Sci. 118, 266 (2001)] and Schatzel and Ackerson [K. Schatzel and B.J. Ackerson, Phys. Rev. E, 48, 3766 (1993)] and the predicted rates for monodisperse and 5% polydisperse hard spheres of Auer and Frenkel [S. Auer and D. Frenkel, Nature 409, 1020 (2001)]. When the rates are examined in long-time diffusion units, we find agreement between all the theoretically predicted nucleation rates, however, the experimental results display a markedly different behaviour for low supersaturation. Additionally, we examined the pre-critical nuclei arising in the molecular dynamics, forward flux sampling, and umbrella sampling simulations. The structure of the nuclei appear independent of the simulation method, and in all cases, the nuclei contain on average significantly more face-centered-cubic ordered particles than hexagonal-close-packed ordered particles.
arXiv commentSubmitted to the Journal of Chemical Physics
References in corpus (11)
- Accurate determination of crystal structures based on averaged local bond order parameters
- Sampling rare switching events in biochemical networks
- Forward Flux Sampling for rare event simulations
- Simulating rare events in equilibrium or non-equilibrium stochastic systems
- Characterizing and tracking single colloidal particles with video holographic microscopy
- Forward Flux Sampling-type schemes for simulating rare events: Efficiency analysis
- Hard Spheres: Crystallization and Glass Formation
- Crystallization of hard-sphere glasses
- Precursor-mediated crystallization process in suspensions of hard spheres
- Fractionation effects in phase equilibria of polydisperse hard sphere colloids
- The interplay between hydrodynamic and Brownian fluctuations in sedimenting colloidal suspensions
Cited by in corpus (81)
- Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
- Bond orientational ordering in liquids: Towards a unified description of water-like anomalies, liquid-liquid transition, glass transition, and crystallization
- Homogeneous ice nucleation at moderate supercooling from molecular simulation
- Homogeneous ice nucleation evaluated for several water models
- Phase-field modeling of crystal nucleation in undercooled liquids -- A review
- Systematic Improvement of Classical Nucleation Theory
- Crystallization kinetics of colloidal model suspensions: recent achievements and new perspectives
- Crystal nucleation as the ordering of multiple order parameters
- Free energy landscapes for homogeneous nucleation of ice for a monatomic water model
- Unsupervised learning for local structure detection in colloidal systems
- Ice Formation on Kaolinite: Insights from Molecular Dynamics Simulations
- Colloidal Hard Spheres: Triumphs, Challenges and Mysteries
- Studying Rare Events using Forward-Flux Sampling: Recent Breakthroughs and Future Outlook
- Suppression of Sub-surface Freezing in Free-Standing Thin Films of a Coarse-grained Model of Water
- Crystallization Mechanism of Hard Sphere Glasses
- Crystallizing hard-sphere glasses by doping with active particles
- The Seven Deadly Sins: when computing crystal nucleation rates, the devil is in the details
- Forward Flux Sampling Calculation of Homogeneous Nucleation Rates from Aqueous NaCl Solutions
- Finite size effects on liquid-solid phase coexistence and the estimation of crystal nucleation barriers
- Stratification of mixtures in evaporating liquid films occurs only for a range of volume fractions of the smaller component
- Hard-sphere melting and crystallization with event-chain Monte Carlo
- Heterogeneous versus homogeneous crystal nucleation in hard spheres
- Automatic, optimized interface placement in forward flux sampling simulations
- Non-classical pathways of crystallization in colloidal systems
- Seeding Approach to nucleation in the NVT ensemble: the case of bubble cavitation in overstretched Lennard Jones fluids
- Crystal-liquid interfacial free energy of hard spheres via a novel thermodynamic integration scheme
- Forward-Flux Sampling with Jumpy Order Parameters
- Solid phase properties and crystallization in simple model systems
- Solvent hydrodynamics speed up crystal nucleation in suspensions of hard spheres
- Interfacial free energy and Tolman length of curved liquid-solid interfaces from equilibrium studies
- Predicting the self-assembly of a model colloidal crystal
- The interplay of sedimentation and crystallization in hard-sphere suspensions
- Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension
- Characterization of MIPS in a suspension of repulsive Active Brownian Particles through dynamical features
- Non-classical nucleation pathways in stacking-disordered crystals
- Localized orientational order chaperons the nucleation of Rotator phases in hard polyhedral particles
- Nucleation barriers in tetrahedral liquids spanning glassy and crystallizing regimes
- Can Ordered Precursors Promote the Nucleation of Solid Solutions?
- Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics
- A Deep Potential model for liquid-vapor equilibrium and cavitation rates of water
- From compact to fractal crystalline clusters in concentrated systems of monodisperse hard spheres
- Heterogeneous Seeded Molecular Dynamics as a Tool to Probe the Ice Nucleating Ability of Crystalline Surfaces
- Frustration of the isotropic-columnar phase transition of colloidal hard platelets by a transient cubatic phase
- Efficient Equilibration of Hard Spheres with Newtonian Event Chains
- Crystal nucleation of colloidal hard dumbbells
- The Early Crystal Nucleation Process in Hard Spheres shows Synchronised Ordering and Densification
- A fingerprint of surface-tension anisotropy in the free-energy cost of nucleation
- Equivalence between condensation and boiling in a Lennard Jones fluid
- The barrier to ice nucleation in monatomic water
- Crystallization of hard spheres revisited. I. Extracting kinetics and free energy landscape from forward flux sampling
- On the influence of a patterned substrate on crystallization in suspensions of hard spheres
- Reconsidering the structure of nucleation theories
- Crystal nuclei in melts: A Monte Carlo simulation of a model for attractive colloids
- Hard sphere crystal nucleation rates: Reconciliation of simulation and experiment
- Crystal nucleation along an entropic pathway: Teaching liquids how to transition
- Coupling of sedimentation and liquid structure: influence on hard sphere nucleation
- Brute-force nucleation rates of hard spheres compared with rare-event methods and classical nucleation theory
- Asymmetric crystallization during cooling and heating in model glass-forming systems
- Seeding Approach to Bubble Nucleation in Superheated Lennard Jones Fluids
- Finding the Differences: Classical Nucleation Perspective on Homogeneous Melting and Freezing of Hard Spheres
- Variational Umbrella Seeding for Calculating Nucleation Barriers
- Statistical mechanics of crystal nuclei of hard spheres
- The Mechanics of Nucleation and Growth and the Surface Tensions of Active Matter
- Nucleation on a sphere: the roles of curvature, confinement and ensemble
- Rotationally invariant local bond order parameters for accurate determination of hydrate structures
- Three simple scenarios for high-dimensional sphere packings
- Crystallization in Glassy Suspensions of Hard Ellipsoids
- Effect of substrate mismatch, orientation, and flexibility on heterogeneous ice nucleation
- Calculation of Critical Nucleation Rates by the Persistent Embryo Method: Application to Quasi Hard Sphere Models
- Crystal Nucleation of Highly-Screened Charged Colloids
- Polydisperse hard spheres: Crystallization kinetics in small systems and role of local structure
- 3D Visualization Reveals the Cooling Rate Dependent Crystallization near a Wall in Dense Microgel Systems
- Role of local assembly in the hierarchical crystallization of associating colloidal hard hemispheres
- Molecular Dynamics Simulations of Binary Sphere Mixtures
- Kinetic phase diagram for two-step nucleation in colloid-polymer mixtures
- The Impact of Hydration Shell Inclusion and Chain Exclusion in the Efficacy of Reaction Coordinates for Homogeneous and Heterogeneous Ice Nucleation
- Phase behavior and crystal nucleation of hard triangular prisms
- Condensation and crystal nucleation in a lattice gas with a realistic phase diagram
- Heterogeneous ice nucleation on model substrates
- Deriving Reliable Nucleation Rates from Metadynamics Simulations: Application to Yukawa Fluids
- Lattice Matching Dictates the Growth Mode and Quality of Deuterium Crystallization in Confined Spherical Shells