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-<?xml version="1.0" encoding="utf-8"?><feed xmlns="http://www.w3.org/2005/Atom" xml:lang="en"><generator uri="https://jekyllrb.com/" version="4.3.4">Jekyll</generator><link href="https://musannagalib.github.io/feed.xml" rel="self" type="application/atom+xml"/><link href="https://musannagalib.github.io/" rel="alternate" type="text/html" hreflang="en"/><updated>2024-10-25T18:46:11+00:00</updated><id>https://musannagalib.github.io/feed.xml</id><title type="html">blank</title><subtitle>A simple, whitespace theme for academics. Based on [*folio](https://github.com/bogoli/-folio) design. </subtitle><entry><title type="html">Dendrite Inhibition</title><link href="https://musannagalib.github.io/research/2023/Dendrite-Inhibition/" rel="alternate" type="text/html" title="Dendrite Inhibition"/><published>2023-12-03T18:37:00+00:00</published><updated>2023-12-03T18:37:00+00:00</updated><id>https://musannagalib.github.io/research/2023/Dendrite-Inhibition</id><content type="html" xml:base="https://musannagalib.github.io/research/2023/Dendrite-Inhibition/"><![CDATA[<p>In this study,</p> <div class="row mt-3"> <div class="col-sm mt-3 mt-md-0"> <figure> <iframe src="https://www.youtube.com/embed/4Q30xnX-hcc?si=nMsWbI9-BakjvUfX" class="img-fluid rounded z-depth-1" frameborder="0" allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture; web-share" allowfullscreen="" width="auto" height="auto"/> </figure> </div> </div>]]></content><author><name></name></author><category term="sample-posts"/><category term="PhaseField"/><summary type="html"><![CDATA[Dendrite Inhibition Strategy]]></summary></entry><entry><title type="html">Residual Stress</title><link href="https://musannagalib.github.io/research/2023/Residual-Stress/" rel="alternate" type="text/html" title="Residual Stress"/><published>2023-12-02T15:09:00+00:00</published><updated>2023-12-02T15:09:00+00:00</updated><id>https://musannagalib.github.io/research/2023/Residual-Stress</id><content type="html" xml:base="https://musannagalib.github.io/research/2023/Residual-Stress/"><![CDATA[<p>This code is in Fortran.</p> <div class="language-c++ highlighter-rouge"><div class="highlight"><pre class="highlight"><code><span class="n">IF</span> <span class="p">((</span><span class="n">DYN</span><span class="o">%</span><span class="n">ISIF</span><span class="o">&lt;</span><span class="mi">5</span><span class="p">).</span><span class="n">OR</span><span class="p">.(</span><span class="n">DYN</span><span class="o">%</span><span class="n">ISIF</span><span class="o">==</span><span class="mi">8</span><span class="p">))</span>
+<?xml version="1.0" encoding="utf-8"?><feed xmlns="http://www.w3.org/2005/Atom" xml:lang="en"><generator uri="https://jekyllrb.com/" version="4.3.4">Jekyll</generator><link href="https://musannagalib.github.io/feed.xml" rel="self" type="application/atom+xml"/><link href="https://musannagalib.github.io/" rel="alternate" type="text/html" hreflang="en"/><updated>2024-10-25T18:49:40+00:00</updated><id>https://musannagalib.github.io/feed.xml</id><title type="html">blank</title><subtitle>A simple, whitespace theme for academics. Based on [*folio](https://github.com/bogoli/-folio) design. </subtitle><entry><title type="html">Dendrite Inhibition</title><link href="https://musannagalib.github.io/research/2023/Dendrite-Inhibition/" rel="alternate" type="text/html" title="Dendrite Inhibition"/><published>2023-12-03T18:37:00+00:00</published><updated>2023-12-03T18:37:00+00:00</updated><id>https://musannagalib.github.io/research/2023/Dendrite-Inhibition</id><content type="html" xml:base="https://musannagalib.github.io/research/2023/Dendrite-Inhibition/"><![CDATA[<p>In this study,</p> <div class="row mt-3"> <div class="col-sm mt-3 mt-md-0"> <figure> <iframe src="https://www.youtube.com/embed/4Q30xnX-hcc?si=nMsWbI9-BakjvUfX" class="img-fluid rounded z-depth-1" frameborder="0" allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture; web-share" allowfullscreen="" width="auto" height="auto"/> </figure> </div> </div>]]></content><author><name></name></author><category term="sample-posts"/><category term="PhaseField"/><summary type="html"><![CDATA[Dendrite Inhibition Strategy]]></summary></entry><entry><title type="html">Residual Stress</title><link href="https://musannagalib.github.io/research/2023/Residual-Stress/" rel="alternate" type="text/html" title="Residual Stress"/><published>2023-12-02T15:09:00+00:00</published><updated>2023-12-02T15:09:00+00:00</updated><id>https://musannagalib.github.io/research/2023/Residual-Stress</id><content type="html" xml:base="https://musannagalib.github.io/research/2023/Residual-Stress/"><![CDATA[<p>This code is in Fortran.</p> <div class="language-c++ highlighter-rouge"><div class="highlight"><pre class="highlight"><code><span class="n">IF</span> <span class="p">((</span><span class="n">DYN</span><span class="o">%</span><span class="n">ISIF</span><span class="o">&lt;</span><span class="mi">5</span><span class="p">).</span><span class="n">OR</span><span class="p">.(</span><span class="n">DYN</span><span class="o">%</span><span class="n">ISIF</span><span class="o">==</span><span class="mi">8</span><span class="p">))</span>
 <span class="n">IF</span> <span class="p">((</span><span class="n">DYN</span><span class="o">%</span><span class="n">ISIF</span><span class="o">==</span><span class="mi">7</span><span class="p">).</span><span class="n">OR</span><span class="p">.(</span><span class="n">DYN</span><span class="o">%</span><span class="n">ISIF</span><span class="o">==</span><span class="mi">8</span><span class="p">))</span>
 </code></pre></div></div>]]></content><author><name></name></author><category term="sample-posts"/><category term="ResidualStress"/><category term="DFT"/><category term="FiniteElement"/><summary type="html"><![CDATA[Residual Stress]]></summary></entry><entry><title type="html">Thin Film stability using DFT</title><link href="https://musannagalib.github.io/research/2023/alucone/" rel="alternate" type="text/html" title="Thin Film stability using DFT"/><published>2023-01-01T00:00:00+00:00</published><updated>2023-01-01T00:00:00+00:00</updated><id>https://musannagalib.github.io/research/2023/alucone</id><content type="html" xml:base="https://musannagalib.github.io/research/2023/alucone/"><![CDATA[<h2 id="abstract">Abstract</h2> <p>Aqueous zinc (Zn)-ion batteries (AZIB) are promising candidates for the next-generation energy store systems due to their high capacity and low cost. Despite their nominal performance, Zn anodes tend to rapidly develop dendrite and fracture, leading to substantial capacity loss and cycling stability failure. Well-controlled coating using organic–inorganic hybrid molecules is highly promising to substantially improve their chemo-mechanical stability without compromising their performance. We herein present a critical assessment of the chemical and mechanical stability of alucone-coated Zn surfaces using first-principles simulations. Negative adsorption energies indicate strong cohesive strengths between alucone and the selected Zn surfaces. Energetically favorable alucone coatings are further verified by charge transfer at interfaces as seen through Bader charge analysis. Negative surface stress profiles at the alucone-coated interface are mostly responsible for surface reconstruction. The contributions of surface elastic constants are dependent on the selection of slip planes and the thickness of the thin film. By considering plane stress conditions, we calculate the mechanical properties that indicate the ductility of the alucone-coated basal thin film.<d-cite key="doi:10.1021/acs.jpcc.2c06646"></d-cite></p> <hr/> <h2 id="tweet">Tweet</h2> <div class="jekyll-twitter-plugin"><blockquote class="twitter-tweet"><p lang="en" dir="ltr">Check out the detailed analysis of the chemo-mechanical stability of a molecular layer deposited (MLD) alucone coating in the recent publication <a href="https://twitter.com/JPhysChem?ref_src=twsrc%5Etfw">@JPhysChem</a> C presented by <a href="https://twitter.com/galib_musanna?ref_src=twsrc%5Etfw">@galib_musanna</a>, Okan Karaca Orhan and <a href="https://twitter.com/PongaMauricio?ref_src=twsrc%5Etfw">@PongaMauricio</a> at <a href="https://twitter.com/ubcmech?ref_src=twsrc%5Etfw">@ubcmech</a>.<br/><br/>Just published in-<a href="https://t.co/W6pXpqNv1A">https://t.co/W6pXpqNv1A</a></p>&mdash; MUSANNA GALIB (@galib_musanna) <a href="https://twitter.com/galib_musanna/status/1624818564128710656?ref_src=twsrc%5Etfw">February 12, 2023</a></blockquote> <script async="" src="https://platform.twitter.com/widgets.js" charset="utf-8"></script> </div>]]></content><author><name>Musanna Galib</name></author><category term="DFT"/><summary type="html"><![CDATA[Engineering Chemo-Mechanical Properties of Zn Surfaces via Alucone Coating]]></summary></entry><entry><title type="html">Equivariant Graph Neural Network</title><link href="https://musannagalib.github.io/research/2023/Graph-Neural-Network/" rel="alternate" type="text/html" title="Equivariant Graph Neural Network"/><published>2023-01-01T00:00:00+00:00</published><updated>2023-01-01T00:00:00+00:00</updated><id>https://musannagalib.github.io/research/2023/Graph-Neural-Network</id><content type="html" xml:base="https://musannagalib.github.io/research/2023/Graph-Neural-Network/"><![CDATA[<h2 id="abstract">Abstract</h2> <p>Aqueous zinc (Zn)-ion batteries (AZIB) are promising candidates for the next-generation energy store systems due to their high capacity and low cost. Despite their nominal performance, Zn anodes tend to rapidly develop dendrite and fracture, leading to substantial capacity loss and cycling stability failure. Well-controlled coating using organic–inorganic hybrid molecules is highly promising to substantially improve their chemo-mechanical stability without compromising their performance. We herein present a critical assessment of the chemical and mechanical stability of alucone-coated Zn surfaces using first-principles simulations. Negative adsorption energies indicate strong cohesive strengths between alucone and the selected Zn surfaces. Energetically favorable alucone coatings are further verified by charge transfer at interfaces as seen through Bader charge analysis. Negative surface stress profiles at the alucone-coated interface are mostly responsible for surface reconstruction. The contributions of surface elastic constants are dependent on the selection of slip planes and the thickness of the thin film. By considering plane stress conditions, we calculate the mechanical properties that indicate the ductility of the alucone-coated basal thin film.<d-cite key="doi:10.1021/acs.jpcc.2c06646"></d-cite></p> <hr/> <h2 id="tweet">Tweet</h2> <div class="jekyll-twitter-plugin"><blockquote class="twitter-tweet"><p lang="en" dir="ltr">Check out the detailed analysis of the chemo-mechanical stability of a molecular layer deposited (MLD) alucone coating in the recent publication <a href="https://twitter.com/JPhysChem?ref_src=twsrc%5Etfw">@JPhysChem</a> C presented by <a href="https://twitter.com/galib_musanna?ref_src=twsrc%5Etfw">@galib_musanna</a>, Okan Karaca Orhan and <a href="https://twitter.com/PongaMauricio?ref_src=twsrc%5Etfw">@PongaMauricio</a> at <a href="https://twitter.com/ubcmech?ref_src=twsrc%5Etfw">@ubcmech</a>.<br/><br/>Just published in-<a href="https://t.co/W6pXpqNv1A">https://t.co/W6pXpqNv1A</a></p>&mdash; MUSANNA GALIB (@galib_musanna) <a href="https://twitter.com/galib_musanna/status/1624818564128710656?ref_src=twsrc%5Etfw">February 12, 2023</a></blockquote> <script async="" src="https://platform.twitter.com/widgets.js" charset="utf-8"></script> </div>]]></content><author><name>Musanna Galib</name></author><category term="DFT"/><summary type="html"><![CDATA[Engineering Chemo-Mechanical Properties of Zn Surfaces via Alucone Coating]]></summary></entry></feed>