Loading…

Comparison between the classical theory predictions and molecular simulation results for heterogeneous nucleation of argon

We have performed Monte Carlo simulations of homogeneous and heterogeneous nucleations of Lennard-Jones argon clusters. The simulation results were interpreted using the major concept posing a difference between the homogeneous and heterogeneous classical nucleation theories-the contact parameter. O...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2006-10, Vol.125 (16), p.164712-164712-12
Main Authors: Lauri, Antti, Zapadinsky, Evgeni, Vehkamäki, Hanna, Kulmala, Markku
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-c338t-3b3a72fc1d63622e4dd937827b3c2a643cfddac61a26d1552063592b835958a63
cites cdi_FETCH-LOGICAL-c338t-3b3a72fc1d63622e4dd937827b3c2a643cfddac61a26d1552063592b835958a63
container_end_page 164712-12
container_issue 16
container_start_page 164712
container_title The Journal of chemical physics
container_volume 125
creator Lauri, Antti
Zapadinsky, Evgeni
Vehkamäki, Hanna
Kulmala, Markku
description We have performed Monte Carlo simulations of homogeneous and heterogeneous nucleations of Lennard-Jones argon clusters. The simulation results were interpreted using the major concept posing a difference between the homogeneous and heterogeneous classical nucleation theories-the contact parameter. Our results show that the multiplication concept of the classical heterogeneous nucleation theory describes the cluster-substrate interaction surprisingly well even for small molecular clusters. However, in the case of argon nucleating on a rigid monolayer of fcc(111) substrate at T = 60 K , the argon-substrate atom interaction being approximately one-third as strong as the argon-argon interaction, the use of the classical theory concept results in an underestimation of the heterogeneous nucleation rate by two to three orders of magnitude even for large clusters. The main contribution to this discrepancy is induced by the failure of the classical theory of homogeneous nucleation to predict the energy involved in bringing one molecule from the vapor to the cluster for clusters containing less than approximately 15 molecules .
doi_str_mv 10.1063/1.2358343
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_68126238</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>68126238</sourcerecordid><originalsourceid>FETCH-LOGICAL-c338t-3b3a72fc1d63622e4dd937827b3c2a643cfddac61a26d1552063592b835958a63</originalsourceid><addsrcrecordid>eNp1kU1Lw0AQhhdRbK0e_AOyJ8FD6n40m-QiSPELCl70vGx2J21kk627G6T-etMm0JOXeRnm4WXmHYSuKZlTIvg9nTOe5nzBT9CUkrxIMlGQUzQlhNGkEERM0EUIX4QQmrHFOZrQjBSMsnSKfpeu2SpfB9fiEuIPQIvjBrC2KoRaK7vvnN_hrQdT61i7NmDVGtw4C7qzyuNQN73uJ9hD6GwMuHIebyCCd2towXUBt522MECuwsqvXXuJziplA1yNOkOfz08fy9dk9f7ytnxcJZrzPCa85CpjlaZGcMEYLIwpeJazrOSaKbHgujJGaUEVE4amKesTSQtW5n1NcyX4DN0OvlvvvjsIUTZ10GCtOqwmRU6ZYDzvwbsB1N6F4KGSW183yu8kJXIftKRyDLpnb0bTrmzAHMkx2R54GICg63g4_H-34w_k-AMZ-R9k0pAv</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>68126238</pqid></control><display><type>article</type><title>Comparison between the classical theory predictions and molecular simulation results for heterogeneous nucleation of argon</title><source>American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list)</source><source>American Institute of Physics</source><creator>Lauri, Antti ; Zapadinsky, Evgeni ; Vehkamäki, Hanna ; Kulmala, Markku</creator><creatorcontrib>Lauri, Antti ; Zapadinsky, Evgeni ; Vehkamäki, Hanna ; Kulmala, Markku</creatorcontrib><description>We have performed Monte Carlo simulations of homogeneous and heterogeneous nucleations of Lennard-Jones argon clusters. The simulation results were interpreted using the major concept posing a difference between the homogeneous and heterogeneous classical nucleation theories-the contact parameter. Our results show that the multiplication concept of the classical heterogeneous nucleation theory describes the cluster-substrate interaction surprisingly well even for small molecular clusters. However, in the case of argon nucleating on a rigid monolayer of fcc(111) substrate at T = 60 K , the argon-substrate atom interaction being approximately one-third as strong as the argon-argon interaction, the use of the classical theory concept results in an underestimation of the heterogeneous nucleation rate by two to three orders of magnitude even for large clusters. The main contribution to this discrepancy is induced by the failure of the classical theory of homogeneous nucleation to predict the energy involved in bringing one molecule from the vapor to the cluster for clusters containing less than approximately 15 molecules .</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.2358343</identifier><identifier>PMID: 17092125</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><ispartof>The Journal of chemical physics, 2006-10, Vol.125 (16), p.164712-164712-12</ispartof><rights>2006 American Institute of Physics</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c338t-3b3a72fc1d63622e4dd937827b3c2a643cfddac61a26d1552063592b835958a63</citedby><cites>FETCH-LOGICAL-c338t-3b3a72fc1d63622e4dd937827b3c2a643cfddac61a26d1552063592b835958a63</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,782,784,795,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/17092125$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Lauri, Antti</creatorcontrib><creatorcontrib>Zapadinsky, Evgeni</creatorcontrib><creatorcontrib>Vehkamäki, Hanna</creatorcontrib><creatorcontrib>Kulmala, Markku</creatorcontrib><title>Comparison between the classical theory predictions and molecular simulation results for heterogeneous nucleation of argon</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>We have performed Monte Carlo simulations of homogeneous and heterogeneous nucleations of Lennard-Jones argon clusters. The simulation results were interpreted using the major concept posing a difference between the homogeneous and heterogeneous classical nucleation theories-the contact parameter. Our results show that the multiplication concept of the classical heterogeneous nucleation theory describes the cluster-substrate interaction surprisingly well even for small molecular clusters. However, in the case of argon nucleating on a rigid monolayer of fcc(111) substrate at T = 60 K , the argon-substrate atom interaction being approximately one-third as strong as the argon-argon interaction, the use of the classical theory concept results in an underestimation of the heterogeneous nucleation rate by two to three orders of magnitude even for large clusters. The main contribution to this discrepancy is induced by the failure of the classical theory of homogeneous nucleation to predict the energy involved in bringing one molecule from the vapor to the cluster for clusters containing less than approximately 15 molecules .</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2006</creationdate><recordtype>article</recordtype><recordid>eNp1kU1Lw0AQhhdRbK0e_AOyJ8FD6n40m-QiSPELCl70vGx2J21kk627G6T-etMm0JOXeRnm4WXmHYSuKZlTIvg9nTOe5nzBT9CUkrxIMlGQUzQlhNGkEERM0EUIX4QQmrHFOZrQjBSMsnSKfpeu2SpfB9fiEuIPQIvjBrC2KoRaK7vvnN_hrQdT61i7NmDVGtw4C7qzyuNQN73uJ9hD6GwMuHIebyCCd2towXUBt522MECuwsqvXXuJziplA1yNOkOfz08fy9dk9f7ytnxcJZrzPCa85CpjlaZGcMEYLIwpeJazrOSaKbHgujJGaUEVE4amKesTSQtW5n1NcyX4DN0OvlvvvjsIUTZ10GCtOqwmRU6ZYDzvwbsB1N6F4KGSW183yu8kJXIftKRyDLpnb0bTrmzAHMkx2R54GICg63g4_H-34w_k-AMZ-R9k0pAv</recordid><startdate>20061028</startdate><enddate>20061028</enddate><creator>Lauri, Antti</creator><creator>Zapadinsky, Evgeni</creator><creator>Vehkamäki, Hanna</creator><creator>Kulmala, Markku</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20061028</creationdate><title>Comparison between the classical theory predictions and molecular simulation results for heterogeneous nucleation of argon</title><author>Lauri, Antti ; Zapadinsky, Evgeni ; Vehkamäki, Hanna ; Kulmala, Markku</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c338t-3b3a72fc1d63622e4dd937827b3c2a643cfddac61a26d1552063592b835958a63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2006</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lauri, Antti</creatorcontrib><creatorcontrib>Zapadinsky, Evgeni</creatorcontrib><creatorcontrib>Vehkamäki, Hanna</creatorcontrib><creatorcontrib>Kulmala, Markku</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lauri, Antti</au><au>Zapadinsky, Evgeni</au><au>Vehkamäki, Hanna</au><au>Kulmala, Markku</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Comparison between the classical theory predictions and molecular simulation results for heterogeneous nucleation of argon</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2006-10-28</date><risdate>2006</risdate><volume>125</volume><issue>16</issue><spage>164712</spage><epage>164712-12</epage><pages>164712-164712-12</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>We have performed Monte Carlo simulations of homogeneous and heterogeneous nucleations of Lennard-Jones argon clusters. The simulation results were interpreted using the major concept posing a difference between the homogeneous and heterogeneous classical nucleation theories-the contact parameter. Our results show that the multiplication concept of the classical heterogeneous nucleation theory describes the cluster-substrate interaction surprisingly well even for small molecular clusters. However, in the case of argon nucleating on a rigid monolayer of fcc(111) substrate at T = 60 K , the argon-substrate atom interaction being approximately one-third as strong as the argon-argon interaction, the use of the classical theory concept results in an underestimation of the heterogeneous nucleation rate by two to three orders of magnitude even for large clusters. The main contribution to this discrepancy is induced by the failure of the classical theory of homogeneous nucleation to predict the energy involved in bringing one molecule from the vapor to the cluster for clusters containing less than approximately 15 molecules .</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>17092125</pmid><doi>10.1063/1.2358343</doi><tpages>1</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 2006-10, Vol.125 (16), p.164712-164712-12
issn 0021-9606
1089-7690
language eng
recordid cdi_proquest_miscellaneous_68126238
source American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list); American Institute of Physics
title Comparison between the classical theory predictions and molecular simulation results for heterogeneous nucleation of argon
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-24T11%3A08%3A48IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Comparison%20between%20the%20classical%20theory%20predictions%20and%20molecular%20simulation%20results%20for%20heterogeneous%20nucleation%20of%20argon&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Lauri,%20Antti&rft.date=2006-10-28&rft.volume=125&rft.issue=16&rft.spage=164712&rft.epage=164712-12&rft.pages=164712-164712-12&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/1.2358343&rft_dat=%3Cproquest_cross%3E68126238%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c338t-3b3a72fc1d63622e4dd937827b3c2a643cfddac61a26d1552063592b835958a63%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=68126238&rft_id=info:pmid/17092125&rfr_iscdi=true