Prospects of Transition Interface Sampling simulations for the theoretical study of zeolite synthesis

Prospects of Transition Interface Sampling simulations for the theoretical study of zeolite synthesis

The transition interface sampling (TIS) technique allows to overcome large free energy barriers within reasonable simulation time, which is impossible for straightforward molecular dynamics. Still, the method does not impose an artificial driving force, but it surmounts the timescale problem by an i...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Hauptverfasser: van Erp, Titus S, Caremans, Tom P, Kirschhock, Christine E. A, Martens, Johan A
Format: Artikel
Sprache:eng
Schlagworte:
Physics - Statistical Mechanics
Online-Zugang:Volltext bestellen
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page
container_issue
container_start_page
container_title
container_volume
creator van Erp, Titus S
Caremans, Tom P
Kirschhock, Christine E. A
Martens, Johan A
description The transition interface sampling (TIS) technique allows to overcome large free energy barriers within reasonable simulation time, which is impossible for straightforward molecular dynamics. Still, the method does not impose an artificial driving force, but it surmounts the timescale problem by an importance sampling of true dynamical pathways. Recently, it was shown that the efficiency of TIS to calculate reaction rates is less sensitive to the choice of reaction coordinate than those of the standard free energy based techniques. This could be an important advantage in complex systems for which a good reaction coordinate is usually very difficult to find. We explain the principles of this method and discuss some of the promising applications related to zeolite formation.
doi_str_mv 10.48550/arxiv.cond-mat/0701335
format Article
fullrecord <record><control><sourceid>arxiv_GOX</sourceid><recordid>TN_cdi_arxiv_primary_cond_mat_0701335</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>cond_mat_0701335</sourcerecordid><originalsourceid>FETCH-arxiv_primary_cond_mat_07013353</originalsourceid><addsrcrecordid>eNqNjr0KwkAQhK-xEPUZ3MYyf8SgvSjaCaYPS9zThctduL2I8elNJA9gMUzxDcOn1DpL4-2-KNIE_Ztfce3sPWowJOkuzfK8mCu6eict1UHAaSg9WuHAzsLFBvIaa4IbNq1h-wDhpjM4UgHtPIQnjXGeAtdoQEJ378ebDznDgUB6O3BhWaqZRiO0mnqhNqdjeThHP62q9dyg76tRrxr0qkkv_3f3BZehTjk</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Prospects of Transition Interface Sampling simulations for the theoretical study of zeolite synthesis</title><source>arXiv.org</source><creator>van Erp, Titus S ; Caremans, Tom P ; Kirschhock, Christine E. A ; Martens, Johan A</creator><creatorcontrib>van Erp, Titus S ; Caremans, Tom P ; Kirschhock, Christine E. A ; Martens, Johan A</creatorcontrib><description>The transition interface sampling (TIS) technique allows to overcome large free energy barriers within reasonable simulation time, which is impossible for straightforward molecular dynamics. Still, the method does not impose an artificial driving force, but it surmounts the timescale problem by an importance sampling of true dynamical pathways. Recently, it was shown that the efficiency of TIS to calculate reaction rates is less sensitive to the choice of reaction coordinate than those of the standard free energy based techniques. This could be an important advantage in complex systems for which a good reaction coordinate is usually very difficult to find. We explain the principles of this method and discuss some of the promising applications related to zeolite formation.</description><identifier>DOI: 10.48550/arxiv.cond-mat/0701335</identifier><language>eng</language><subject>Physics - Statistical Mechanics</subject><creationdate>2007-01</creationdate><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>228,230,782,887</link.rule.ids><linktorsrc>$$Uhttps://arxiv.org/abs/cond-mat/0701335$$EView_record_in_Cornell_University$$FView_record_in_$$GCornell_University$$Hfree_for_read</linktorsrc><backlink>$$Uhttps://doi.org/10.1039/B614980D$$DView published paper (Access to full text may be restricted)$$Hfree_for_read</backlink><backlink>$$Uhttps://doi.org/10.48550/arXiv.cond-mat/0701335$$DView paper in arXiv$$Hfree_for_read</backlink></links><search><creatorcontrib>van Erp, Titus S</creatorcontrib><creatorcontrib>Caremans, Tom P</creatorcontrib><creatorcontrib>Kirschhock, Christine E. A</creatorcontrib><creatorcontrib>Martens, Johan A</creatorcontrib><title>Prospects of Transition Interface Sampling simulations for the theoretical study of zeolite synthesis</title><description>The transition interface sampling (TIS) technique allows to overcome large free energy barriers within reasonable simulation time, which is impossible for straightforward molecular dynamics. Still, the method does not impose an artificial driving force, but it surmounts the timescale problem by an importance sampling of true dynamical pathways. Recently, it was shown that the efficiency of TIS to calculate reaction rates is less sensitive to the choice of reaction coordinate than those of the standard free energy based techniques. This could be an important advantage in complex systems for which a good reaction coordinate is usually very difficult to find. We explain the principles of this method and discuss some of the promising applications related to zeolite formation.</description><subject>Physics - Statistical Mechanics</subject><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2007</creationdate><recordtype>article</recordtype><sourceid>GOX</sourceid><recordid>eNqNjr0KwkAQhK-xEPUZ3MYyf8SgvSjaCaYPS9zThctduL2I8elNJA9gMUzxDcOn1DpL4-2-KNIE_Ztfce3sPWowJOkuzfK8mCu6eict1UHAaSg9WuHAzsLFBvIaa4IbNq1h-wDhpjM4UgHtPIQnjXGeAtdoQEJ378ebDznDgUB6O3BhWaqZRiO0mnqhNqdjeThHP62q9dyg76tRrxr0qkkv_3f3BZehTjk</recordid><startdate>20070115</startdate><enddate>20070115</enddate><creator>van Erp, Titus S</creator><creator>Caremans, Tom P</creator><creator>Kirschhock, Christine E. A</creator><creator>Martens, Johan A</creator><scope>GOX</scope></search><sort><creationdate>20070115</creationdate><title>Prospects of Transition Interface Sampling simulations for the theoretical study of zeolite synthesis</title><author>van Erp, Titus S ; Caremans, Tom P ; Kirschhock, Christine E. A ; Martens, Johan A</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-arxiv_primary_cond_mat_07013353</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2007</creationdate><topic>Physics - Statistical Mechanics</topic><toplevel>online_resources</toplevel><creatorcontrib>van Erp, Titus S</creatorcontrib><creatorcontrib>Caremans, Tom P</creatorcontrib><creatorcontrib>Kirschhock, Christine E. A</creatorcontrib><creatorcontrib>Martens, Johan A</creatorcontrib><collection>arXiv.org</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext_linktorsrc</fulltext></delivery><addata><au>van Erp, Titus S</au><au>Caremans, Tom P</au><au>Kirschhock, Christine E. A</au><au>Martens, Johan A</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Prospects of Transition Interface Sampling simulations for the theoretical study of zeolite synthesis</atitle><date>2007-01-15</date><risdate>2007</risdate><abstract>The transition interface sampling (TIS) technique allows to overcome large free energy barriers within reasonable simulation time, which is impossible for straightforward molecular dynamics. Still, the method does not impose an artificial driving force, but it surmounts the timescale problem by an importance sampling of true dynamical pathways. Recently, it was shown that the efficiency of TIS to calculate reaction rates is less sensitive to the choice of reaction coordinate than those of the standard free energy based techniques. This could be an important advantage in complex systems for which a good reaction coordinate is usually very difficult to find. We explain the principles of this method and discuss some of the promising applications related to zeolite formation.</abstract><doi>10.48550/arxiv.cond-mat/0701335</doi><oa>free_for_read</oa></addata></record>
fulltext fulltext_linktorsrc
identifier DOI: 10.48550/arxiv.cond-mat/0701335
ispartof
issn
language eng
recordid cdi_arxiv_primary_cond_mat_0701335
source arXiv.org
subjects Physics - Statistical Mechanics
title Prospects of Transition Interface Sampling simulations for the theoretical study of zeolite synthesis
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-06T07%3A38%3A45IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-arxiv_GOX&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Prospects%20of%20Transition%20Interface%20Sampling%20simulations%20for%20the%20theoretical%20study%20of%20zeolite%20synthesis&rft.au=van%20Erp,%20Titus%20S&rft.date=2007-01-15&rft_id=info:doi/10.48550/arxiv.cond-mat/0701335&rft_dat=%3Carxiv_GOX%3Econd_mat_0701335%3C/arxiv_GOX%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true