Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
arXiv:1611.06456 · doi:10.1021/acs.chemrev.5b00744
Abstract
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and length scales, atomistic computer simulations can provide unique insight into the microscopic aspects of crystallization. In this review, we take stock of the numerous molecular dynamics simulations that in the last few decades have unraveled crucial aspects of crystal nucleation in liquids. We put into context the theoretical framework of classical nucleation theory and the state of the art computational methods, by reviewing simulations of e.g. ice nucleation or crystallization of molecules in solutions. We shall see that molecular dynamics simulations have provided key insight into diverse nucleation scenarios, ranging from colloidal particles to natural gas hydrates, and that in doing so the general applicability of classical nucleation theory has been repeatedly called into question. We have attempted to identify the most pressing open questions in the field. We believe that by improving (i.) existing interatomic potentials; and (ii.) currently available enhanced sampling methods, the community can move towards accurate investigations of realistic systems of practical interest, thus bringing simulations a step closer to experiments.
References in corpus (48)
- Canonical sampling through velocity-rescaling
- Escaping free-energy minima
- Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
- Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons
- Interatomic potentials from first-principles calculations: the force-matching method
- Accurate determination of crystal structures based on averaged local bond order parameters
- Structural transformation in supercooled water controls the crystallization rate of ice
- A molecular perspective of water at metal interfaces
- A Novel Path Sampling Method for the Calculation of Rate Constants
- Disordered, Quasicrystalline and Crystalline Phases of Densely Packed Tetrahedra
- Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration
- Forward Flux Sampling for rare event simulations
- Simulating rare events in equilibrium or non-equilibrium stochastic systems
- Homogeneous ice nucleation at moderate supercooling from molecular simulation
- Direct Calculation of Ice Homogeneous Nucleation Rate for a Molecular Model of Water
- A neural network interatomic potential for the phase change material GeTe
- The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity
- Precursor-mediated crystallization process in suspensions of hard spheres
- Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling and forward flux sampling: A comparison of simulation techniques
- Interplay between Spinodal Decomposition and Glass Formation in Proteins Exhibiting Short-Range Attractions
- Direct calculation of the crystal-melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system
- Controlling crystallization and its absence: Proteins, colloids and patchy models
- Homogeneous ice nucleation evaluated for several water models
- Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity
- Rate of Homogeneous Crystal Nucleation in molten NaCl
- Ice Nucleation on Carbon Surface Supports the Classical Theory for Heterogeneous Nucleation
- Molecular Dynamics Simulations of Solutions at Constant Chemical Potential
- Systematic Improvement of Classical Nucleation Theory
- Crystallization kinetics of colloidal model suspensions: recent achievements and new perspectives
- Investigating Rare Events by Transition Interface Sampling
- Solid-liquid interface free energy through metadynamics simulations
- Free energy landscapes for homogeneous nucleation of ice for a monatomic water model
- The Microscopic Features of Heterogeneous Ice Nucleation May Affect the Macroscopic Morphology of Atmospheric Ice Crystals
- Homogeneous and heterogeneous nucleation of Lennard-Jones liquids
- Surface Induced Crystallization in Supercooled Tetrahedral Liquids
- Breakdown of Stokes-Einstein relation in the supercooled liquid state of phase change materials
- Heterogeneous ice nucleation on silver-iodide-like surfaces
- Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers
- The Ultimate Fate of Supercooled Liquids
- Suppression of Sub-surface Freezing in Free-Standing Thin Films of a Coarse-grained Model of Water
- Effects of surface interactions on heterogeneous ice nucleation for a monatomic water model
- Chemical potential of liquids and mixtures via Adaptive Resolution Simulation
- Crystal nucleation for a model of globular proteins
- Localized orientational order chaperons the nucleation of Rotator phases in hard polyhedral particles
- Accurate freezing and melting equations for the Lennard-Jones system
- Computational investigation of structure, dynamics and nucleation kinetics of a family of modified Stillinger-Weber model fluids in bulk and free-standing thin films
- Crystal nucleation of colloidal hard dumbbells
- Crystallization in suspensions of hard spheres: A Monte Carlo and Molecular Dynamics simulation study
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- Machine learning for electronically excited states of molecules
- How crystals form: A theory of nucleation pathways
- Silicon liquid structure and crystal nucleation from ab-initio deep Metadynamics
- Ice is Born in Low-Mobility Regions of Supercooled Liquid Water
- Phase-field modeling of crystal nucleation in undercooled liquids -- A review
- Crystal nucleation as the ordering of multiple order parameters
- Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite
- Ice Formation on Kaolinite: Insights from Molecular Dynamics Simulations
- Nucleation in aqueous NaCl solutions shifts from 1-step to 2-step mechanism on crossing the spinodal
- Interfacial Free Energy as the Key to the Pressure-Induced Deceleration of Ice Nucleation
- Water-like anomalies as a function of tetrahedrality
- What Makes a Good Descriptor for Heterogeneous Ice Nucleation on OH-Patterned Surfaces
- Overcoming the time limitation in Molecular Dynamics simulation of crystal nucleation: a persistent-embryo approach
- A review on laser-induced crystallization from solution
- Unravelling the Origins of Ice Nucleation on Organic Crystals
- 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
- Heterogeneous versus homogeneous crystal nucleation in hard spheres
- Unfolding Hidden Barriers by Active Enhanced Sampling
- A simulation study of homogeneous ice nucleation in supercooled salty water
- Seeding Approach to nucleation in the NVT ensemble: the case of bubble cavitation in overstretched Lennard Jones fluids
- Two-step nucleation of the Earth's inner core
- Microscopic kinetics pathway of salt crystallization in graphene nanocapillaries
- Driving and characterizing nucleation of urea and glycine polymorphs in water
- Phase transitions in fluctuations and their role in two-step nucleation
- Motion of water monomers reveals a kinetic barrier to ice nucleation on graphene
- Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension
- Non-classical nucleation pathways in stacking-disordered crystals
- Hydration of NH in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics
- CO2 packing polymorphism under pressure: mechanism and thermodynamics of the I-III polymorphic transition
- Can Ordered Precursors Promote the Nucleation of Solid Solutions?
- Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics
- How to Quantify and Avoid Finite Size Effects in Computational Studies of Crystal Nucleation: The Case of Heterogeneous Ice Nucleation
- Roles of liquid structural ordering in glass transition, crystallization, and water's anomalies
- Stabilization of AgI's polar surfaces by the aqueous environment, and its implications for ice formation
- Reaction coordinates and rate constants for liquid droplet nucleation: quantifying the interplay between driving force and memory
- Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation
- Heterogeneous Seeded Molecular Dynamics as a Tool to Probe the Ice Nucleating Ability of Crystalline Surfaces
- Role of Nanoscale Interfacial Proximity in Contact Freezing in Water
- The barrier to ice nucleation in monatomic water
- Bridging the gap between atomistic and macroscopic models of homogeneous nucleation
- Perspective: Surface Freezing in Water: A Nexus of Experiments and Simulations
- Free Energy Barriers for Crystal Nucleation from Fluid Phases
- Small polarons and the Janus nature of
- Universal Nucleation Behaviour of Sheared Systems
- Maximum Likelihood Analysis of Reaction Coordinates during Solidification in Ni
- Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations
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- Free energy calculations along entropic pathways: I. Homogeneous vapor-liquid nucleation for atomic and molecular systems
- Anomalous Freezing of Low Dimensional Water Confined in Graphene Nanowrinkles
- The Gibbs free energy of homogeneous nucleation: from atomistic nuclei to the planar limit
- Sampling, rates, and reaction currents through reverse stochastic quantization on quantum computers
- Remarkable nuances of crystallization: From ordinary crystal nucleation to rival mechanisms of crystallite coalescence
- Triple junction at the triple point resolved on the individual particle level
- How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of homogeneous crystal nucleation
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- Change in the Crystallization Features of Supercooled Liquid Metal with an Increase in the Supercooling Level
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- Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution?
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- Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
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- Template induced precursor formation in heterogeneous nucleation -- Controlling polymorph selection and nucleation efficiency
- Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification
- Homogeneous Nucleation of Sheared Liquids: Advances and Insights from Simulations and Theory
- Direct evaluation of attachment and detachment rate factors of atoms in crystallizing supercooled liquids
- Effects of dopants on the glass forming ability in Al-based metallic alloy
- Controlling crystallization: What liquid structure and dynamics reveal about crystal nucleation mechanisms
- Effect of the Composition on the Free Energy of Crystal Nucleation for CuPd Nanoalloys
- Atomic scale insights into NaCl nucleation in nanoconfined environments
- Excellent glass former NiNb crystallizing under combined shear and ultra-high pressure
- Free energy calculations along entropic pathways: II. Droplet nucleation in binary mixtures
- Effect of Samarium doping on the nucleation of fcc-Aluminum in undercooled liquids
- Understanding the wetting of transition metal dichalcogenides from an ab initio perspective
- Interplay of structural and dynamical heterogeneity in the nucleation mechanism in Ni
- A General Topological Network Criterion for Exploring the Structure of Icy Nanoribbons and Monolayers
- Competitive B2 and B33 Nucleation during Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory
- Can molecular dynamics be used to simulate biomolecular recognition?
- Two-step nucleation in a binary mixture of Patchy Particles
- In search of a precursor for crystal nucleation of hard and charged colloids
- Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?
- Phase Transformation Kinetics Model for Metals
- Unveiling the Face-Dependent Ice Growth Kinetics: Insights from Molecular Dynamics on the Basal and Prism Surfaces
- LeaPP: Learning Pathways to Polymorphs through machine learning analysis of atomic trajectories
- Understanding the two-step nucleation of iron at Earth's inner core conditions: a comparative molecular dynamics study
- A critical comparison of general-purpose collective variables for crystal nucleation
- Atomistic simulations of thermodynamic properties of liquid gallium from first principles
- Heterogeneous nucleation in the random field Ising model
- Crystal Nucleation Kinetics and Mechanism: Influence of Interaction Potential
- Cavity nucleation in single-component homogeneous amorphous solids under negative pressure
- Combining Molecular Dynamics and Experimental Methods for the Parametrization of Binary Carbonate-Based Electrolytes
- Crystal nucleation rates in one-component Yukawa systems
- Asymmetric Nucleation Processes in Spontaneous Mode Switch of Active Matter
- Kinetic phase diagram for two-step nucleation in colloid-polymer mixtures
- Variation along liquid isomorphs of the driving force for crystallization
- The Impact of Hydration Shell Inclusion and Chain Exclusion in the Efficacy of Reaction Coordinates for Homogeneous and Heterogeneous Ice Nucleation
- Nonclassical Nucleation Pathways in Liquid Condensation Revealed by Simulation and Theory
- Sampling Rare Event Energy Landscapes via Birth-Death Augmented Dynamics
- Crystal Nucleation in Eutectic Al-Si Alloys by Machine-Learned Molecular Dynamics
- Condensation and crystal nucleation in a lattice gas with a realistic phase diagram
- Unsupervised topological learning for identification of atomic structures
- Surface wetting by kinetic control of liquid-liquid phase separation
- Direct observation of crystal nucleation and growth in a quasi-two-dimensional nonvibrating granular system
- Tuning Stoichiometry to Promote Formation of Binary Colloidal Superlattices
- Deep vacancy induced low-density fluxional interfacial water
- Sampling the Liquid-Gas Critical Point with Boltzmann Generators
- The effect of ion solvation on ion-induced nucleation -- a generalized Thomson model
- Deriving Reliable Nucleation Rates from Metadynamics Simulations: Application to Yukawa Fluids
- Single-Molecule Water Motion on h-BN and Graphene: A Paradigm Shift in Understanding the Behaviour of Water on 2D Material Interfaces