{"id":187,"date":"2020-02-11T09:36:14","date_gmt":"2020-02-11T08:36:14","guid":{"rendered":"https:\/\/web.umons.ac.be\/smos\/?p=187"},"modified":"2022-05-24T09:39:12","modified_gmt":"2022-05-24T07:39:12","slug":"new-paper-on-the-effects-of-electrospray-ionization-mechanisms-and-structural-relaxation-for-polylactide-ions","status":"publish","type":"post","link":"https:\/\/web.umons.ac.be\/smos\/2020\/02\/11\/new-paper-on-the-effects-of-electrospray-ionization-mechanisms-and-structural-relaxation-for-polylactide-ions\/","title":{"rendered":"New paper on the effects of Electrospray Ionization mechanisms and structural relaxation for polylactide ions."},"content":{"rendered":"<figure id=\"attachment_188\" aria-describedby=\"caption-attachment-188\" style=\"width: 1492px\" class=\"wp-caption alignnone\"><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-188\" src=\"https:\/\/web.umons.ac.be\/app\/uploads\/sites\/80\/2022\/05\/article_2020-02-11_ToC-Revised.jpg\" alt=\"New paper on the effects of Electrospray Ionization mechanisms and structural relaxation for polylactide ions.\" width=\"1492\" height=\"982\" srcset=\"https:\/\/web.umons.ac.be\/app\/uploads\/sites\/80\/2022\/05\/article_2020-02-11_ToC-Revised.jpg 1492w, https:\/\/web.umons.ac.be\/app\/uploads\/sites\/80\/2022\/05\/article_2020-02-11_ToC-Revised-300x197.jpg 300w, https:\/\/web.umons.ac.be\/app\/uploads\/sites\/80\/2022\/05\/article_2020-02-11_ToC-Revised-1024x674.jpg 1024w, https:\/\/web.umons.ac.be\/app\/uploads\/sites\/80\/2022\/05\/article_2020-02-11_ToC-Revised-768x505.jpg 768w, https:\/\/web.umons.ac.be\/app\/uploads\/sites\/80\/2022\/05\/article_2020-02-11_ToC-Revised-1003x660.jpg 1003w, https:\/\/web.umons.ac.be\/app\/uploads\/sites\/80\/2022\/05\/article_2020-02-11_ToC-Revised-30x20.jpg 30w, https:\/\/web.umons.ac.be\/app\/uploads\/sites\/80\/2022\/05\/article_2020-02-11_ToC-Revised-60x39.jpg 60w, https:\/\/web.umons.ac.be\/app\/uploads\/sites\/80\/2022\/05\/article_2020-02-11_ToC-Revised-360x237.jpg 360w\" sizes=\"auto, (max-width: 1492px) 100vw, 1492px\" \/><figcaption id=\"caption-attachment-188\" class=\"wp-caption-text\">New paper on the effects of Electrospray Ionization mechanisms and structural relaxation for polylactide ions.<\/figcaption><\/figure>\n<p>&nbsp;<\/p>\n<p style=\"text-align: justify\">A new paper in collaboration with the laboratory of Lars Konermann was just published in Physical Chemistry Chemical Physics (PCCP).<\/p>\n<p style=\"text-align: justify\">Recent advances in molecular dynamics (MD) simulations have made it possible to examine the behavior of large charged droplets that contain analytes such as proteins or polymers, thereby providing insights into electrospray ionization (ESI) mechanisms. In the present study, we use this approach to investigate the release of polylactide (PLA) ions from water\/acetonitrile ESI droplets. We found that cationized gaseous PLA ions can be formed <em>via<\/em> various competing pathways. Some MD runs showed extrusion and subsequent separation of polymer chains from the droplet, as envisioned by the chain ejection model (CEM). On other occasions the PLA chains remained inside the droplets and were released after solvent evaporation to dryness, consistent with the charge residue model (CRM). Following their release from ESI droplets, the nascent gaseous PLA ions were subjected to structural relaxation for several \u03bcs <em>in vacuo<\/em>. The MD conformations generated in this way for various PLA charge states compared favorably to experimental results obtained by ion mobility spectrometry-mass spectrometry (IMS-MS). The structures of all PLA ions evolved during relaxation in the gas phase. However, some macroion species retained features that resembled their nascent structures. For this subset of ions, the IMS-MS response appears to be strongly correlated with the ESI release mechanism (CEM <em>vs.<\/em> CRM). The former favored extended structures, whereas the latter preferentially generated compact conformers.<\/p>\n<p><a href=\"https:\/\/pubs.rsc.org\/en\/Content\/ArticleLanding\/2020\/CP\/C9CP06391A#!divAbstract\" target=\"_blank\" rel=\"noopener noreferrer\">https:\/\/pubs.rsc.org\/en\/Content\/ArticleLanding\/2020\/CP\/C9CP06391A#!divAbstract<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>In the present study, we use this approach to investigate the release of polylactide (PLA) ions from water\/acetonitrile ESI droplets. We found that cationized gaseous PLA ions can be formed via various competing pathways. Some MD runs showed extrusion and subsequent separation of polymer chains from the droplet, as envisioned by the chain ejection model (CEM). &#8230;<\/p>\n","protected":false},"author":157,"featured_media":188,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[47],"tags":[],"class_list":["post-187","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-recherche"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.2 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>New paper on the effects of Electrospray Ionization mechanisms and structural relaxation for polylactide ions. - Service \/ FS - Synth\u00e8se et Spectrom\u00e9trie de Masse Organiques<\/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:\/\/web.umons.ac.be\/smos\/2020\/02\/11\/new-paper-on-the-effects-of-electrospray-ionization-mechanisms-and-structural-relaxation-for-polylactide-ions\/\" \/>\n<meta property=\"og:locale\" content=\"fr_FR\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"New paper on the effects of Electrospray Ionization mechanisms and structural relaxation for polylactide ions. - Service \/ FS - Synth\u00e8se et Spectrom\u00e9trie de Masse Organiques\" \/>\n<meta property=\"og:description\" content=\"In the present study, we use this approach to investigate the release of polylactide (PLA) ions from water\/acetonitrile ESI droplets. We found that cationized gaseous PLA ions can be formed via various competing pathways. Some MD runs showed extrusion and subsequent separation of polymer chains from the droplet, as envisioned by the chain ejection model (CEM). ...\" \/>\n<meta property=\"og:url\" content=\"https:\/\/web.umons.ac.be\/smos\/2020\/02\/11\/new-paper-on-the-effects-of-electrospray-ionization-mechanisms-and-structural-relaxation-for-polylactide-ions\/\" \/>\n<meta property=\"og:site_name\" content=\"Service \/ FS - Synth\u00e8se et Spectrom\u00e9trie de Masse Organiques\" \/>\n<meta property=\"article:published_time\" content=\"2020-02-11T08:36:14+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2022-05-24T07:39:12+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/web.umons.ac.be\/app\/uploads\/sites\/80\/2022\/05\/article_2020-02-11_ToC-Revised.jpg\" \/>\n\t<meta property=\"og:image:width\" content=\"1492\" \/>\n\t<meta property=\"og:image:height\" content=\"982\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/jpeg\" \/>\n<meta name=\"author\" content=\"Eric Weverbergh\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"\u00c9crit par\" \/>\n\t<meta name=\"twitter:data1\" content=\"Eric Weverbergh\" \/>\n\t<meta name=\"twitter:label2\" content=\"Dur\u00e9e de lecture estim\u00e9e\" \/>\n\t<meta name=\"twitter:data2\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"Article\",\"@id\":\"https:\/\/web.umons.ac.be\/smos\/2020\/02\/11\/new-paper-on-the-effects-of-electrospray-ionization-mechanisms-and-structural-relaxation-for-polylactide-ions\/#article\",\"isPartOf\":{\"@id\":\"https:\/\/web.umons.ac.be\/smos\/2020\/02\/11\/new-paper-on-the-effects-of-electrospray-ionization-mechanisms-and-structural-relaxation-for-polylactide-ions\/\"},\"author\":{\"name\":\"Eric Weverbergh\",\"@id\":\"https:\/\/web.umons.ac.be\/smos\/#\/schema\/person\/799f9fff96a5393a6f974013d89f3782\"},\"headline\":\"New paper on the effects of Electrospray Ionization mechanisms and structural relaxation for polylactide ions.\",\"datePublished\":\"2020-02-11T08:36:14+00:00\",\"dateModified\":\"2022-05-24T07:39:12+00:00\",\"mainEntityOfPage\":{\"@id\":\"https:\/\/web.umons.ac.be\/smos\/2020\/02\/11\/new-paper-on-the-effects-of-electrospray-ionization-mechanisms-and-structural-relaxation-for-polylactide-ions\/\"},\"wordCount\":289,\"commentCount\":0,\"image\":{\"@id\":\"https:\/\/web.umons.ac.be\/smos\/2020\/02\/11\/new-paper-on-the-effects-of-electrospray-ionization-mechanisms-and-structural-relaxation-for-polylactide-ions\/#primaryimage\"},\"thumbnailUrl\":\"https:\/\/web.umons.ac.be\/app\/uploads\/sites\/80\/2022\/05\/article_2020-02-11_ToC-Revised.jpg\",\"articleSection\":[\"Recherche\"],\"inLanguage\":\"fr-FR\",\"potentialAction\":[{\"@type\":\"CommentAction\",\"name\":\"Comment\",\"target\":[\"https:\/\/web.umons.ac.be\/smos\/2020\/02\/11\/new-paper-on-the-effects-of-electrospray-ionization-mechanisms-and-structural-relaxation-for-polylactide-ions\/#respond\"]}]},{\"@type\":\"WebPage\",\"@id\":\"https:\/\/web.umons.ac.be\/smos\/2020\/02\/11\/new-paper-on-the-effects-of-electrospray-ionization-mechanisms-and-structural-relaxation-for-polylactide-ions\/\",\"url\":\"https:\/\/web.umons.ac.be\/smos\/2020\/02\/11\/new-paper-on-the-effects-of-electrospray-ionization-mechanisms-and-structural-relaxation-for-polylactide-ions\/\",\"name\":\"New paper on the effects of Electrospray Ionization mechanisms and structural relaxation for polylactide ions. - 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