J Phys Condens Matter
Faculty of Materials Science and Engineering, Phenikaa Institute for Advanced Study, Phenikaa University, Hanoi 12116, Vietnam.
Published: August 2022
We propose a theoretical framework for the dynamics of bulk isotropic hard-sphere systems in the presence of randomly pinned particles and apply this theory to supercooled water to validate it. Structural relaxation is mainly governed by local and non-local activated process. As the pinned fraction grows, a local caging constraint becomes stronger and the long range collective aspect of relaxation is screened by immobile obstacles. Different responses of the local and cooperative motions results in subtle predictions for how the alpha relaxation time varies with pinning and density. Our theoretical analysis for the relaxation time of water with pinned molecules quantitatively well describe previous simulations. In addition, the thermal dependence of relaxation for unpinned bulk water is also consistent with prior computational and experimental data.
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http://dx.doi.org/10.1088/1361-648X/ac8b51 | DOI Listing |
J Chem Phys
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Department of Chemistry, Indian Institute of Science Education and Research (IISER) Tirupati, Tirupati, Andhra Pradesh 517619, India.
Although impurities are unavoidable in real-world and experimental systems, most numerical studies on nucleation focus on pure (impurity-free) systems. As a result, the role of impurities in phase transitions remains poorly understood, especially for systems with complex free energy landscapes featuring one or more intermediate metastable phases. In this study, we employed Monte Carlo simulations to investigate the effects of static impurities (quenched disorder) of varying length scales and surface morphologies on the crystal nucleation mechanism and kinetics in the Gaussian core model system-a representative model for soft colloidal systems.
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