{"id":8,"date":"2021-09-08T00:01:00","date_gmt":"2021-09-08T00:01:00","guid":{"rendered":"https:\/\/samtari.com\/?p=8"},"modified":"2021-11-16T01:34:23","modified_gmt":"2021-11-16T01:34:23","slug":"our-new-paper-published-in-macromolecules","status":"publish","type":"post","link":"https:\/\/samtari.com\/?p=8","title":{"rendered":"Our New Paper Published in Macromolecules"},"content":{"rendered":"\n<p><strong>Link to the paper:<\/strong> <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.macromol.1c00974\">Molecular Dynamics Simulation of the Stress-Strain Behavior of Polyamide Crystals<\/a><\/p>\n\n\n\n<p><strong>Cite this paper:<\/strong> <em>Macromolecules<\/em>&nbsp;2021, 54, 18, 8289\u20138302<\/p>\n\n\n\n<p>A<strong>bstract: <\/strong><\/p>\n\n\n\n<p>Molecular dynamics simulations were used to model aramid poly(<em>p<\/em>-phenylene terephthalamide) (PPTA) and a related aromatic\u2013aliphatic polyamide derived from a five-carbon aliphatic diacid (PAP5) with nine different reactive and nonreactive force fields. The force fields were evaluated based on crystal structures as well as intermolecular H-bonding and \u03c0-\u03c0 interactions. An optimum force field was then used to simulate the stress\u2013strain behavior in the chain and transverse-to-chain directions. In the chain direction, PAP5 had higher ultimate stress and failure strain than PPTA; however, the stiffness of PAP5 was lower than that of PPTA at low strain (0\u20132%), while the reverse was observed at high strain (last 5% before failure). This contrast and the differences in the transverse direction properties were explained by the methylene segments of PAP5 that confer conformational freedom, enabling accommodation of low strain without stretching the covalent bonds. The simulation approach demonstrated here for two polymers with distinct chemistry but similar atomic interactions may be extended to other polyamides.<\/p>\n\n\n\n<p><strong>ToC Graphic:<\/strong><\/p>\n\n\n\n<figure class=\"wp-block-image size-large is-resized\"><img decoding=\"async\" loading=\"lazy\" src=\"https:\/\/samtari.com\/wp-content\/uploads\/2021\/11\/ToC-1-1024x921.png\" alt=\"\" class=\"wp-image-12\" width=\"840\" height=\"755\"\/><figcaption><em>ToC: Compared to PPTA, PAP5 has better mechanical properties due to the additional aliphatic components in the chains.<\/em><\/figcaption><\/figure>\n\n\n\n<p><\/p>\n\n\n\n<p><\/p>\n\n\n\n<p><\/p>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Link to the paper: Molecular Dynamics Simulation of the Stress-Strain Behavior of Polyamide Crystals Cite this paper: Macromolecules&nbsp;2021, 54, 18, 8289\u20138302 Abstract: Molecular dynamics simulations<\/p>\n","protected":false},"author":1,"featured_media":12,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"om_disable_all_campaigns":false,"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"footnotes":""},"categories":[1],"tags":[],"_links":{"self":[{"href":"https:\/\/samtari.com\/index.php?rest_route=\/wp\/v2\/posts\/8"}],"collection":[{"href":"https:\/\/samtari.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/samtari.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/samtari.com\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/samtari.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=8"}],"version-history":[{"count":12,"href":"https:\/\/samtari.com\/index.php?rest_route=\/wp\/v2\/posts\/8\/revisions"}],"predecessor-version":[{"id":64,"href":"https:\/\/samtari.com\/index.php?rest_route=\/wp\/v2\/posts\/8\/revisions\/64"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/samtari.com\/index.php?rest_route=\/wp\/v2\/media\/12"}],"wp:attachment":[{"href":"https:\/\/samtari.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=8"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/samtari.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=8"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/samtari.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=8"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}