Literature DB >> 26801035

Seeding approach to crystal nucleation.

Jorge R Espinosa1, Carlos Vega1, Chantal Valeriani1, Eduardo Sanz1.   

Abstract

We present a study of homogeneous crystal nucleation from metastable fluids via the seeding technique for four different systems: mW water, Tosi-Fumi NaCl, Lennard-Jones, and Hard Spheres. Combining simulations of spherical crystal seeds embedded in the metastable fluid with classical nucleation theory, we are able to successfully describe the nucleation rate for all systems in a wide range of metastability. The crystal-fluid interfacial free energy extrapolated to coexistence conditions is also in good agreement with direct calculations of such parameter. Our results show that seeding is a powerful technique to investigate crystal nucleation.

Entities:  

Year:  2016        PMID: 26801035     DOI: 10.1063/1.4939641

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  6 in total

1.  Role of stacking disorder in ice nucleation.

Authors:  Laura Lupi; Arpa Hudait; Baron Peters; Michael Grünwald; Ryan Gotchy Mullen; Andrew H Nguyen; Valeria Molinero
Journal:  Nature       Date:  2017-11-08       Impact factor: 49.962

2.  Unravelling the origins of ice nucleation on organic crystals.

Authors:  Gabriele C Sosso; Thomas F Whale; Mark A Holden; Philipp Pedevilla; Benjamin J Murray; Angelos Michaelides
Journal:  Chem Sci       Date:  2018-08-27       Impact factor: 9.825

3.  A generalized deep learning approach for local structure identification in molecular simulations.

Authors:  Ryan S DeFever; Colin Targonski; Steven W Hall; Melissa C Smith; Sapna Sarupria
Journal:  Chem Sci       Date:  2019-07-11       Impact factor: 9.825

4.  Valency and Binding Affinity Variations Can Regulate the Multilayered Organization of Protein Condensates with Many Components.

Authors:  Ignacio Sanchez-Burgos; Jorge R Espinosa; Jerelle A Joseph; Rosana Collepardo-Guevara
Journal:  Biomolecules       Date:  2021-02-14

5.  State-dependent diffusion coefficients and free energies for nucleation processes from Bayesian trajectory analysis.

Authors:  Max Innerbichler; Georg Menzl; Christoph Dellago
Journal:  Mol Phys       Date:  2018-05-13       Impact factor: 1.962

6.  Ab initio phase diagram and nucleation of gallium.

Authors:  Haiyang Niu; Luigi Bonati; Pablo M Piaggi; Michele Parrinello
Journal:  Nat Commun       Date:  2020-05-27       Impact factor: 14.919

  6 in total

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