Microscopic Rate Constants of Crystal Growth from Molecular Dynamic Simulations Combined with Metadynamics

المؤلفون المشاركون

Kozma, Dániel
Tóth, Gergely

المصدر

Advances in Physical Chemistry

العدد

المجلد 2012، العدد 2012 (31 ديسمبر/كانون الأول 2012)، ص ص. 1-10، 10ص.

الناشر

Hindawi Publishing Corporation

تاريخ النشر

2012-08-30

دولة النشر

مصر

عدد الصفحات

10

التخصصات الرئيسية

الكيمياء

الملخص EN

Atomistic simulation of crystal growth can be decomposed into two steps: the determination of the microscopic rate constants and a mesoscopic kinetic Monte Carlo simulation.

We proposed a method to determine kinetic rate constants of crystal growth.

We performed classical molecular dynamics on the equilibrium liquid/crystal interface of argon.

Metadynamics was used to explore the free energy surface of crystal growth.

A crystalline atom was selected at the interface, and it was displaced to the liquid phase by adding repulsive Gaussian potentials.

The activation free energy of this process was calculated as the maximal potential energy density of the Gaussian potentials.

We calculated the rate constants at different interfacial structures using the transition state theory.

In order to mimic real crystallization, we applied a temperature difference in the calculations of the two opposite rate constants, and they were applied in kinetic Monte Carlo simulation.

The novelty of our technique is that it can be used for slow crystallization processes, while the simple following of trajectories can be applied only for fast reactions.

Our method is a possibility for determination of elementary rate constants of crystal growth that seems to be necessary for the long-time goal of computer-aided crystal design.

نمط استشهاد جمعية علماء النفس الأمريكية (APA)

Kozma, Dániel& Tóth, Gergely. 2012. Microscopic Rate Constants of Crystal Growth from Molecular Dynamic Simulations Combined with Metadynamics. Advances in Physical Chemistry،Vol. 2012, no. 2012, pp.1-10.
https://search.emarefa.net/detail/BIM-448451

نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)

Kozma, Dániel& Tóth, Gergely. Microscopic Rate Constants of Crystal Growth from Molecular Dynamic Simulations Combined with Metadynamics. Advances in Physical Chemistry No. 2012 (2012), pp.1-10.
https://search.emarefa.net/detail/BIM-448451

نمط استشهاد الجمعية الطبية الأمريكية (AMA)

Kozma, Dániel& Tóth, Gergely. Microscopic Rate Constants of Crystal Growth from Molecular Dynamic Simulations Combined with Metadynamics. Advances in Physical Chemistry. 2012. Vol. 2012, no. 2012, pp.1-10.
https://search.emarefa.net/detail/BIM-448451

نوع البيانات

مقالات

لغة النص

الإنجليزية

الملاحظات

Includes bibliographical references

رقم السجل

BIM-448451