{"id":74184,"date":"2023-06-12T09:43:07","date_gmt":"2023-06-12T09:43:07","guid":{"rendered":"https:\/\/sossogroup.uk\/?post_type=portfolio&p=74184"},"modified":"2023-06-12T09:43:07","modified_gmt":"2023-06-12T09:43:07","slug":"ffsinterplay_0623","status":"publish","type":"portfolio","link":"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/","title":{"rendered":"Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation"},"content":{"rendered":"

[vc_row][vc_column column_width_percent=”100″ gutter_size=”3″ overlay_alpha=”50″ shift_x=”0″ shift_y=”0″ shift_y_down=”0″ z_index=”0″ medium_width=”0″ mobile_width=”0″ width=”1\/1″][vc_column_text uncode_shortcode_id=”208093″]<\/p>\n

\n
\n

Journal of Chemical Physics<\/h3>\n<\/div>\n<\/div>\n

Just published
\n<\/i><\/p>\n

DOI: <\/a>10.1063\/5.0152343<\/a><\/p>\n

\n
\n
\n
\n
\n
\n
\n
\n
\n
\n
\n
\n
\n
\n
\n
\n

Forward flux sampling is a widely used enhanced sampling technique within the crystallisation community. However, there are a variety of user-defined parameters which are not always intuitive to select. In this work, a collaboration with Gareth Tribello<\/a>, we investigate the location of the liquid basin and the impact of clusters which are not the largest cluster on the output of forward flux calculations. We find that the location of the liquid basin is important in ensuring that the effective flux through subsequent interfaces (and therefore the total nucleation rate) is important, and that the merging of clusters can also have a large impact on the computed fluxes. This paper has been selected as an editors pick in the special issue on nucleation! Have a look at the paper online<\/a> or grab a pdf here<\/a>.<\/p>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n

[\/vc_column_text][\/vc_column][\/vc_row]<\/p>\n<\/div>","protected":false},"excerpt":{"rendered":"

\n
\n

Journal of Chemical Physics<\/h3>\n<\/div>\n<\/div>\n

Just published
\n<\/i><\/p>\n

DOI: <\/a>10.1063\/5.0152343<\/a><\/p>\n

\n
\n
\n
\n
\n
\n
\n
\n
\n
\n
\n
\n
\n
\n
\n
\n

Forward flux sampling is a widely used enhanced sampling technique within the crystallisation community. However, there are a variety of user-defined parameters which are not always intuitive to select. In this work, a collaboration with Gareth Tribello<\/a>, we investigate the location of the liquid basin and the impact of clusters which are not the largest cluster on the output of forward flux calculations. We find that the location of the liquid basin is important in ensuring that the effective flux through subsequent interfaces (and therefore the total nucleation rate) is important, and that the merging of clusters can also have a large impact on the computed fluxes. This paper has been selected as an editors pick in the special issue on nucleation! Have a look at the paper online<\/a> or grab a pdf here<\/a>.<\/p>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n","protected":false},"author":13,"featured_media":74179,"parent":0,"menu_order":0,"template":"","meta":{"_acf_changed":false,"footnotes":""},"portfolio_category":[134],"acf":[],"yoast_head":"\nInterplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation - Sosso Group<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation - Sosso Group\" \/>\n<meta property=\"og:description\" content=\"Journal of Chemical Physics Just published DOI: 10.1063\/5.0152343 Forward flux sampling is a widely used enhanced sampling technique within the crystallisation community. However, there are a variety of user-defined parameters which are not always intuitive to select. In this work, a collaboration with Gareth Tribello, we investigate the location of the liquid basin and the impact of clusters which are not the largest cluster on the output of forward flux calculations. We find that the location of the liquid basin is important in ensuring that the effective flux through subsequent interfaces (and therefore the total nucleation rate) is important, and that the merging of clusters can also have a large impact on the computed fluxes. This paper has been selected as an editors pick in the special issue on nucleation! Have a look at the paper online or grab a pdf here.\" \/>\n<meta property=\"og:url\" content=\"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/\" \/>\n<meta property=\"og:site_name\" content=\"Sosso Group\" \/>\n<meta property=\"og:image\" content=\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/06\/Flux_lAvl0_allvpri.png\" \/>\n\t<meta property=\"og:image:width\" content=\"2048\" \/>\n\t<meta property=\"og:image:height\" content=\"1568\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/png\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:site\" content=\"@sossogroup\" \/>\n<meta name=\"twitter:label1\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data1\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/\",\"url\":\"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/\",\"name\":\"Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation - Sosso Group\",\"isPartOf\":{\"@id\":\"https:\/\/sossogroup.uk\/#website\"},\"primaryImageOfPage\":{\"@id\":\"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/#primaryimage\"},\"image\":{\"@id\":\"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/#primaryimage\"},\"thumbnailUrl\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/06\/Flux_lAvl0_allvpri.png\",\"datePublished\":\"2023-06-12T09:43:07+00:00\",\"dateModified\":\"2023-06-12T09:43:07+00:00\",\"breadcrumb\":{\"@id\":\"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/#breadcrumb\"},\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/\"]}]},{\"@type\":\"ImageObject\",\"inLanguage\":\"en-US\",\"@id\":\"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/#primaryimage\",\"url\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/06\/Flux_lAvl0_allvpri.png\",\"contentUrl\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/06\/Flux_lAvl0_allvpri.png\",\"width\":2048,\"height\":1568},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"Home\",\"item\":\"https:\/\/sossogroup.uk\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"Portfolio\",\"item\":\"https:\/\/sossogroup.uk\/portfolio\/\"},{\"@type\":\"ListItem\",\"position\":3,\"name\":\"Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/sossogroup.uk\/#website\",\"url\":\"https:\/\/sossogroup.uk\/\",\"name\":\"Sosso Group\",\"description\":\"Molecular Simulations of Disordered Systems and Phase Transitions\",\"publisher\":{\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/e586dca382ee4c8f83d900f37413cfff\"},\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\/\/sossogroup.uk\/?s={search_term_string}\"},\"query-input\":\"required name=search_term_string\"}],\"inLanguage\":\"en-US\"},{\"@type\":[\"Person\",\"Organization\"],\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/e586dca382ee4c8f83d900f37413cfff\",\"name\":\"Dr Gabriele C. Sosso\",\"image\":{\"@type\":\"ImageObject\",\"inLanguage\":\"en-US\",\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/\",\"url\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2018\/01\/prof_1.jpeg\",\"contentUrl\":\"https:\/\/sossogroup.uk\/wp-content\/uploads\/2018\/01\/prof_1.jpeg\",\"width\":2048,\"height\":1367,\"caption\":\"Dr Gabriele C. Sosso\"},\"logo\":{\"@id\":\"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/\"},\"description\":\"Assistant Professor in Computational Chemistry I am a computational scientist, chiefly interested in the physical chemistry of condensed matter, from supercooled liquids to biological interfaces. My vision is to understand the chemistry, the functional properties and the phase transitions of different classes of systems, from metallic glasses to cellular membranes. My approach consists in performing fundamental research using computer simulations, aimed at rationalise, complement and guide experiments and applications. And, in reverse order of importance: Avid Cyclist Massive Tolkien fan Husband & Father of Two\",\"sameAs\":[\"https:\/\/sossogroup.uk\",\"https:\/\/x.com\/https:\/\/twitter.com\/sossogroup\"]}]}<\/script>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation - Sosso Group","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/","og_locale":"en_US","og_type":"article","og_title":"Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation - Sosso Group","og_description":"Journal of Chemical Physics Just published DOI: 10.1063\/5.0152343 Forward flux sampling is a widely used enhanced sampling technique within the crystallisation community. However, there are a variety of user-defined parameters which are not always intuitive to select. In this work, a collaboration with Gareth Tribello, we investigate the location of the liquid basin and the impact of clusters which are not the largest cluster on the output of forward flux calculations. We find that the location of the liquid basin is important in ensuring that the effective flux through subsequent interfaces (and therefore the total nucleation rate) is important, and that the merging of clusters can also have a large impact on the computed fluxes. This paper has been selected as an editors pick in the special issue on nucleation! Have a look at the paper online or grab a pdf here.","og_url":"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/","og_site_name":"Sosso Group","og_image":[{"width":2048,"height":1568,"url":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/06\/Flux_lAvl0_allvpri.png","type":"image\/png"}],"twitter_card":"summary_large_image","twitter_site":"@sossogroup","twitter_misc":{"Est. reading time":"1 minute"},"schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"WebPage","@id":"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/","url":"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/","name":"Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation - Sosso Group","isPartOf":{"@id":"https:\/\/sossogroup.uk\/#website"},"primaryImageOfPage":{"@id":"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/#primaryimage"},"image":{"@id":"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/#primaryimage"},"thumbnailUrl":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/06\/Flux_lAvl0_allvpri.png","datePublished":"2023-06-12T09:43:07+00:00","dateModified":"2023-06-12T09:43:07+00:00","breadcrumb":{"@id":"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/#breadcrumb"},"inLanguage":"en-US","potentialAction":[{"@type":"ReadAction","target":["https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/"]}]},{"@type":"ImageObject","inLanguage":"en-US","@id":"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/#primaryimage","url":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/06\/Flux_lAvl0_allvpri.png","contentUrl":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2023\/06\/Flux_lAvl0_allvpri.png","width":2048,"height":1568},{"@type":"BreadcrumbList","@id":"https:\/\/sossogroup.uk\/portfolio\/ffsinterplay_0623\/#breadcrumb","itemListElement":[{"@type":"ListItem","position":1,"name":"Home","item":"https:\/\/sossogroup.uk\/"},{"@type":"ListItem","position":2,"name":"Portfolio","item":"https:\/\/sossogroup.uk\/portfolio\/"},{"@type":"ListItem","position":3,"name":"Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation"}]},{"@type":"WebSite","@id":"https:\/\/sossogroup.uk\/#website","url":"https:\/\/sossogroup.uk\/","name":"Sosso Group","description":"Molecular Simulations of Disordered Systems and Phase Transitions","publisher":{"@id":"https:\/\/sossogroup.uk\/#\/schema\/person\/e586dca382ee4c8f83d900f37413cfff"},"potentialAction":[{"@type":"SearchAction","target":{"@type":"EntryPoint","urlTemplate":"https:\/\/sossogroup.uk\/?s={search_term_string}"},"query-input":"required name=search_term_string"}],"inLanguage":"en-US"},{"@type":["Person","Organization"],"@id":"https:\/\/sossogroup.uk\/#\/schema\/person\/e586dca382ee4c8f83d900f37413cfff","name":"Dr Gabriele C. Sosso","image":{"@type":"ImageObject","inLanguage":"en-US","@id":"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/","url":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2018\/01\/prof_1.jpeg","contentUrl":"https:\/\/sossogroup.uk\/wp-content\/uploads\/2018\/01\/prof_1.jpeg","width":2048,"height":1367,"caption":"Dr Gabriele C. Sosso"},"logo":{"@id":"https:\/\/sossogroup.uk\/#\/schema\/person\/image\/"},"description":"Assistant Professor in Computational Chemistry I am a computational scientist, chiefly interested in the physical chemistry of condensed matter, from supercooled liquids to biological interfaces. My vision is to understand the chemistry, the functional properties and the phase transitions of different classes of systems, from metallic glasses to cellular membranes. My approach consists in performing fundamental research using computer simulations, aimed at rationalise, complement and guide experiments and applications. And, in reverse order of importance: Avid Cyclist Massive Tolkien fan Husband & Father of Two","sameAs":["https:\/\/sossogroup.uk","https:\/\/x.com\/https:\/\/twitter.com\/sossogroup"]}]}},"_links":{"self":[{"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/portfolio\/74184"}],"collection":[{"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/portfolio"}],"about":[{"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/types\/portfolio"}],"author":[{"embeddable":true,"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/users\/13"}],"version-history":[{"count":1,"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/portfolio\/74184\/revisions"}],"predecessor-version":[{"id":74188,"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/portfolio\/74184\/revisions\/74188"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/media\/74179"}],"wp:attachment":[{"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/media?parent=74184"}],"wp:term":[{"taxonomy":"portfolio_category","embeddable":true,"href":"https:\/\/sossogroup.uk\/wp-json\/wp\/v2\/portfolio_category?post=74184"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}