Theoretical Model of Nonequilibrium Cluster Binding Energy to Optimize Chemical Properties

Theoretical Model of Nonequilibrium Cluster Binding Energy to Optimize Chemical Properties

This paper builds three models about the surface volume ratio ?, the bonds ratio Ba / Bt and the binding energy Ec (N) of the Wulff construction with the total number of atoms, N, in the system as a variable. The results from model prediction are consistent with those from the appropriate cluster ex...

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Main Authors: Shuai Zhang, Lei Chen, Wanli Zhu, Ruixin An
Format: Article
Language:English
Published: AIDIC Servizi S.r.l. 2018-12-01
Series:Chemical Engineering Transactions
Online Access:https://www.cetjournal.it/index.php/cet/article/view/9321
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spelling doaj-9d789c0cf8f1429685160945e2f6a8642021-02-16T21:15:10ZengAIDIC Servizi S.r.l.Chemical Engineering Transactions2283-92162018-12-017110.3303/CET1871038Theoretical Model of Nonequilibrium Cluster Binding Energy to Optimize Chemical PropertiesShuai ZhangLei ChenWanli ZhuRuixin AnThis paper builds three models about the surface volume ratio ?, the bonds ratio Ba / Bt and the binding energy Ec (N) of the Wulff construction with the total number of atoms, N, in the system as a variable. The results from model prediction are consistent with those from the appropriate cluster experiment and the computer simulation. In allusion to the uncertainty of the structure of atomic clusters, the geometric and energy models of Wulff structure are used to approximate the energy and morphology of clusters and optimize their chemical properties.https://www.cetjournal.it/index.php/cet/article/view/9321
collection DOAJ
language English
format Article
sources DOAJ
author Shuai Zhang
Lei Chen
Wanli Zhu
Ruixin An
spellingShingle Shuai Zhang
Lei Chen
Wanli Zhu
Ruixin An
Theoretical Model of Nonequilibrium Cluster Binding Energy to Optimize Chemical Properties
Chemical Engineering Transactions
author_facet Shuai Zhang
Lei Chen
Wanli Zhu
Ruixin An
author_sort Shuai Zhang
title Theoretical Model of Nonequilibrium Cluster Binding Energy to Optimize Chemical Properties
title_short Theoretical Model of Nonequilibrium Cluster Binding Energy to Optimize Chemical Properties
title_full Theoretical Model of Nonequilibrium Cluster Binding Energy to Optimize Chemical Properties
title_fullStr Theoretical Model of Nonequilibrium Cluster Binding Energy to Optimize Chemical Properties
title_full_unstemmed Theoretical Model of Nonequilibrium Cluster Binding Energy to Optimize Chemical Properties
title_sort theoretical model of nonequilibrium cluster binding energy to optimize chemical properties
publisher AIDIC Servizi S.r.l.
series Chemical Engineering Transactions
issn 2283-9216
publishDate 2018-12-01
description This paper builds three models about the surface volume ratio ?, the bonds ratio Ba / Bt and the binding energy Ec (N) of the Wulff construction with the total number of atoms, N, in the system as a variable. The results from model prediction are consistent with those from the appropriate cluster experiment and the computer simulation. In allusion to the uncertainty of the structure of atomic clusters, the geometric and energy models of Wulff structure are used to approximate the energy and morphology of clusters and optimize their chemical properties.
url https://www.cetjournal.it/index.php/cet/article/view/9321
work_keys_str_mv AT shuaizhang theoreticalmodelofnonequilibriumclusterbindingenergytooptimizechemicalproperties
AT leichen theoreticalmodelofnonequilibriumclusterbindingenergytooptimizechemicalproperties
AT wanlizhu theoreticalmodelofnonequilibriumclusterbindingenergytooptimizechemicalproperties
AT ruixinan theoreticalmodelofnonequilibriumclusterbindingenergytooptimizechemicalproperties
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