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      Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

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          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.

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          Most cited references 385

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          Canonical sampling through velocity-rescaling

          We present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random factor. The algorithm is formally justified and it is shown that, in spite of its stochastic nature, a quantity can still be defined that remains constant during the evolution. In numerical applications this quantity can be used to measure the accuracy of the sampling. We illustrate the properties of this new method on Lennard-Jones and TIP4P water models in the solid and liquid phases. Its performance is excellent and largely independent on the thermostat parameter also with regard to the dynamic properties.
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            Phase behaviour of concentrated suspensions of nearly hard colloidal spheres

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              Phase-change materials for rewriteable data storage.

              Phase-change materials are some of the most promising materials for data-storage applications. They are already used in rewriteable optical data storage and offer great potential as an emerging non-volatile electronic memory. This review looks at the unique property combination that characterizes phase-change materials. The crystalline state often shows an octahedral-like atomic arrangement, frequently accompanied by pronounced lattice distortions and huge vacancy concentrations. This can be attributed to the chemical bonding in phase-change alloys, which is promoted by p-orbitals. From this insight, phase-change alloys with desired properties can be designed. This is demonstrated for the optical properties of phase-change alloys, in particular the contrast between the amorphous and crystalline states. The origin of the fast crystallization kinetics is also discussed.
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                Author and article information

                Journal
                1611.06456
                10.1021/acs.chemrev.5b00744
                4919765
                27228560

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

                Condensed matter

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