<?xml version="1.0" encoding="utf-8" standalone="yes"?><rss version="2.0" xmlns:atom="http://www.w3.org/2005/Atom"><channel><title>Efe Ali Mert</title><link>https://simongravelle.github.io/</link><atom:link href="https://simongravelle.github.io/index.xml" rel="self" type="application/rss+xml"/><description>Efe Ali Mert</description><generator>Wowchemy (https://wowchemy.com)</generator><language>en-us</language><lastBuildDate>Sun, 01 Mar 2026 00:00:00 +0000</lastBuildDate><image><url>https://simongravelle.github.io/media/logo_hu5025324560545862583.png</url><title>Efe Ali Mert</title><link>https://simongravelle.github.io/</link></image><item><title>About CHAOS 2026 (19th Conference on Nonlinear Analysis and Modeling)</title><link>https://simongravelle.github.io/blog/about-chaos-2026-19th-conference-on-nonlinear-analysis-and-modeling.html</link><pubDate>Sun, 01 Mar 2026 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/blog/about-chaos-2026-19th-conference-on-nonlinear-analysis-and-modeling.html</guid><description>&lt;p>Coming soon.&lt;/p></description></item><item><title>CHAOS2026 Accepted Oral Presentation</title><link>https://simongravelle.github.io/honors/chaos2026-accepted-oral-presentation.html</link><pubDate>Sun, 01 Mar 2026 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/honors/chaos2026-accepted-oral-presentation.html</guid><description>&lt;p>Abstract accepted for oral presentation at the Chaotic Modeling and Simulation International Conference (CHAOS2026).&lt;/p></description></item><item><title>LIPhy's photo exhibition</title><link>https://simongravelle.github.io/news/2026-exposition.html</link><pubDate>Fri, 23 Jan 2026 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/news/2026-exposition.html</guid><description>&lt;p>Transport of water molecules in a microporous polymer&lt;/p>
&lt;p>Molecular dynamics simulation showing water molecules (in red and white) adsorbed within a polymer with molecular-sized pores (in gray). These simulations are used to study the collective transport properties of the molecules, and the results can be compared with those obtained from neutron scattering experiments&lt;/p></description></item><item><title>LAMMPS Tutorials has just been published</title><link>https://simongravelle.github.io/news/2025-lammps-tutorials.html</link><pubDate>Wed, 01 Oct 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/news/2025-lammps-tutorials.html</guid><description>&lt;p>The content of lammpstutorials.github.io has just been published in my favorite
journal, the Living Journal of Computational Molecular Science (LiveCoMS).&lt;/p>
&lt;p>LiveCoMS is a diamond open access journal (free to read and free to publish)
that allows articles to evolve over time with updated versions. This was the
ideal choice for these LAMMPS tutorials, which have been constantly growing
and improving since their creation about 5 years ago.&lt;/p>
&lt;p>I’m also glad to see that the number of contributors to LAMMPS tutorials
keeps expanding, now even including members of the LAMMPS development team.&lt;/p>
&lt;p>See the content here: &lt;a href="https://livecomsjournal.org/index.php/livecoms/article/view/v6i1e3037" target="_blank" rel="noopener">https://livecomsjournal.org/index.php/livecoms/article/view/v6i1e3037&lt;/a>&lt;/p></description></item><item><title>Marcelle B. M. Spera</title><link>https://simongravelle.github.io/group/marcelle.html</link><pubDate>Mon, 01 Sep 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/group/marcelle.html</guid><description>&lt;p>Research associate on the MicroSep project since September 2025.&lt;/p></description></item><item><title>New JCJC ANR project - Fluid separation by microporous material</title><link>https://simongravelle.github.io/news/2025-anr-microsep.html</link><pubDate>Wed, 27 Aug 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/news/2025-anr-microsep.html</guid><description>&lt;p>This marks the official start of the JCJC ANR project `MicroSep&amp;rsquo;. Our goal is
to explore fluid mixtures transport in microporous materials using molecular
simulations.&lt;/p></description></item><item><title>DNA-Based One-Time Pad Encryption with Chaotic Systems</title><link>https://simongravelle.github.io/projects/dna-based-one-time-pad-encryption.html</link><pubDate>Fri, 01 Aug 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/projects/dna-based-one-time-pad-encryption.html</guid><description>&lt;p>This project explores a novel encryption pipeline that combines classical one-time pad logic with DNA coding and chaos-based key generation.&lt;/p>
&lt;p>The system integrates the Mandelbrot set, Logistic map, Lorenz system, and Henon map to improve randomness and key sensitivity.&lt;/p>
&lt;p>It was developed and iterated through regional and national competition stages, earning high-level recognition in mathematics-focused research contexts.&lt;/p>
&lt;p>&lt;strong>Award:&lt;/strong> TUBITAK 2204A National Silver (Mathematics Category).&lt;/p></description></item><item><title>ISEF 2026 Selection Stage (Invited)</title><link>https://simongravelle.github.io/honors/isef-2026-selection-stage-invited.html</link><pubDate>Fri, 01 Aug 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/honors/isef-2026-selection-stage-invited.html</guid><description>&lt;p>Invited to the ISEF selection stage with the project titled &amp;ldquo;An Enhanced DNA-Based One-Time Pad Encryption Method Using Mandelbrot Set and Chaotic Systems.&amp;rdquo;&lt;/p></description></item><item><title>TUBITAK 2204A National Finals</title><link>https://simongravelle.github.io/blog/tubitak-2204a-national-finals.html</link><pubDate>Sun, 01 Jun 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/blog/tubitak-2204a-national-finals.html</guid><description>&lt;p>In this post, I share my personal experience and observations from the TUBITAK 2204A National Finals.&lt;/p>
&lt;h2 id="before-the-presentation">Before the Presentation&lt;/h2>
&lt;p>First, I should mention that I did not stay at the hotels arranged by TUBITAK. I stayed in a different hotel with my family, so I cannot comment in detail on official accommodation, though I heard positive things.&lt;/p>
&lt;p>I was very excited on the first day because I did not know what to expect, and the exhibition area was much larger than the regional one. For those who do not know, the finals are held in Ankara at the ATO Congresium.&lt;/p>
&lt;p>When I arrived, I immediately looked for my stand. In many fields, two regional first-place projects had advanced. In my field, two students named Nil and Ali were also there. We had worked on related topics and both used chaotic systems. In regionals, we were put in direct competition; in the finals, we were placed side by side.&lt;/p>
&lt;p>Not much happened on day one, and that actually helped me reduce stress. My main concern was the next day: I had a 35-slide presentation and needed to deliver it clearly in 10 minutes. I practiced with my mother while timing every run, which helped a lot. I also listened to other projects in my field.&lt;/p>
&lt;h2 id="presentation-day">Presentation Day&lt;/h2>
&lt;p>Presentation day was intense. They would evaluate 9 people on the first day and 9 on the second day; I was 17th, so my turn was on day two. People in my field were very supportive. We even shared jury questions with each other.&lt;/p>
&lt;p>Apparently this did not happen in every field. For example, one student told me that in psychology people hid details from each other. I personally think that level of competition is unnecessary. Some people win, some do not, but being able to return home with a positive feeling is already valuable.&lt;/p>
&lt;p>Normally there are three juries, but this year an additional jury was added in my field. They visited all stands and asked questions. Some questions were difficult and included data I did not have with me; I answered as best as I could.&lt;/p>
&lt;p>When my turn came, I was taken to the third floor and waited for the previous students to finish. Staff students there chatted with us and asked questions while we waited.&lt;/p>
&lt;p>Inside the jury room, there were four jurors. They gave me a short setup time and started a 10-minute timer when I said I was ready. The unusual part was that they tried to ask questions during the presentation. I asked if I could answer after finishing my flow, and they were understanding.&lt;/p>
&lt;p>After the presentation, we moved to Q&amp;amp;A. Unlike regionals, this time the questions felt focused on truly understanding the project. At one point, one juror asked a question and another juror answered it from a different perspective. They were clearly engaged.&lt;/p>
&lt;p>At the end, I briefly mentioned the parts we still planned to improve and thanked them for their time.&lt;/p>
&lt;h2 id="days-after-the-presentation">Days After the Presentation&lt;/h2>
&lt;p>After my presentation, I visited middle-school projects as well. Many of them were impressive. I also had one odd interaction where a mentor teacher criticized us unfairly; I did not take it seriously.&lt;/p>
&lt;p>They also made dismissive comments about other projects, and I ended up defending peers from my field. My advisor suggested we leave, and that was the right choice.&lt;/p>
&lt;p>Beyond that, I mainly enjoyed seeing students from all regions of Turkey coming together for science. That atmosphere was genuinely inspiring.&lt;/p>
&lt;h2 id="award-ceremony">Award Ceremony&lt;/h2>
&lt;p>At 10 AM, my mother, my advisor, and I were all at the ceremony. I was extremely stressed. First places were announced; my name was not there. Encouragement awards were announced; still not there. Then third places were announced; still not there.&lt;/p>
&lt;p>I never truly expected second place. I thought either first or third would happen, if anything. I had invested an enormous amount of effort into this project, and that moment felt emotionally overwhelming.&lt;/p>
&lt;p>When second place in mathematics was announced and I heard the beginning of my school name, I realized it was me. I had been selected as the national mathematics runner-up. I could not process the moment; I was laughing and crying at the same time.&lt;/p>
&lt;p>One thing that made me sad was that Ali and Nil did not receive an award despite their effort. I was also deeply empathetic toward students who felt disappointed, because I know how heavy that moment can feel.&lt;/p>
&lt;h2 id="closing">Closing&lt;/h2>
&lt;p>Thank you for reading.&lt;/p>
&lt;p>I also want to sincerely thank my advisor Tutku Dilara Yilmaz, lecturer Ali Cihan Keles from Yeditepe University, and my family for supporting me throughout this journey.&lt;/p></description></item><item><title>Running for the CNRS National Committee – Section 08</title><link>https://simongravelle.github.io/news/2025-conrs.html</link><pubDate>Sun, 25 May 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/news/2025-conrs.html</guid><description>&lt;p>I am running as a candidate for the &lt;em>Collège B1&lt;/em> of the new Section 08 of the CoNRS:&lt;br>
&lt;strong>Physique de la matière complexe et du vivant&lt;/strong> (Physics of Complex Matter and Life).&lt;/p>
&lt;p>&lt;strong>Personal statement (See French version here below)&lt;/strong>&lt;/p>
&lt;p>Recruited at LIPhy in 2023 by the former Section 11, I study soft matter systems
(polymers, bio-inspired systems, nanoporous materials), with a focus on the
behavior of molecules at interfaces. I primarily use molecular simulation, and my
background, which combines simulations and experiments, facilitates my
collaborations with experimentalists (NMR, neutrons, X-rays). I also dedicate time
to creating open and freely accessible educational content for both beginners and
experts.&lt;/p>
&lt;p>The CNRS remains one of the few institutions that guarantees independent research
that is not subject to trends—an essential condition for producing critical, open,
and long-term knowledge. In this regard, the National Committee plays a
fundamental role as a space for scientific collegiality, debate, and counterbalance.&lt;/p>
&lt;p>As an elected member, I am committed to fully dedicating myself to the National
Committee and to contributing to recruitment and evaluation processes in a
thoughtful way, not based solely on bibliometric indicators. I will work to equally
defend interdisciplinarity, established disciplines, and emerging themes.&lt;/p>
&lt;p>&lt;strong>Profession de foi (In French)&lt;/strong>&lt;/p>
&lt;p>Recruté au LIPhy en 2023 par l’ancienne Section 11, j’étudie les systèmes de la
matière molle (polymères, systèmes bio-inspirés, matériaux nanoporeux), avec un
intérêt pour le comportement des molécules aux interfaces. J’utilise principalement
la simulation moléculaire, et mon parcours mêlant simulations et expériences facilite
mes collaborations avec les expérimentateurs (RMN, neutrons,
rayons X). Je consacre aussi du temps à la création de contenus pédagogiques
libres et ouverts pour débutants et experts.&lt;/p>
&lt;p>Le CNRS reste l’un des rares organismes à garantir une recherche indépendante et
non soumise aux effets de mode, conditions indispensables à la production de
savoirs critiques, ouverts et de long terme. À ce titre, le Comité National joue un rôle fondamental
en tant qu’espace de collégialité scientifique, de débat et de contre-pouvoir.&lt;/p>
&lt;p>En tant que membre élu, je m’engage à me consacrer pleinement au Comité National
et à contribuer aux recrutements et aux évaluations de façon raisonnée et non
fondée uniquement sur des indicateurs bibliométriques, afin de défendre de manière égale
l’interdisciplinarité, les disciplines reconnues et les thématiques émergentes.&lt;/p></description></item><item><title>A Guide to Preparing a TUBITAK 2204A Project</title><link>https://simongravelle.github.io/blog/a-guide-to-preparing-a-tubitak-2204a-project.html</link><pubDate>Thu, 15 May 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/blog/a-guide-to-preparing-a-tubitak-2204a-project.html</guid><description>&lt;p>I wrote this post to help students who are currently preparing a project.&lt;/p>
&lt;p>Below, I explain what you should do step by step. I hope this helps you build your own roadmap.&lt;/p>
&lt;h2 id="1-choosing-your-field-and-topic">1. Choosing Your Field and Topic&lt;/h2>
&lt;p>First, decide which field you want to work in. Then comes one of the hardest parts: choosing an original topic. Write down your ideas and investigate them.&lt;/p>
&lt;p>Originality is not only about the title; your approach also matters. If you do not add a meaningful original contribution, your project may feel like it was built just to participate. Your project should solve a clearly defined problem.&lt;/p>
&lt;p>If you want to increase your project&amp;rsquo;s impact, interdisciplinary work is a strong option. In my case, my main field was mathematics, and I combined chaotic systems with DNA-inspired ideas to build an encryption method.&lt;/p>
&lt;h2 id="2-literature-review">2. Literature Review&lt;/h2>
&lt;p>After choosing your topic, your next step is a solid literature review.&lt;/p>
&lt;p>Define good keywords and search them on platforms such as Google Scholar, DergiPark, TRDizin, ScienceDirect, and PubMed. You can also use AI tools to brainstorm keywords. Review what others did, then identify your own contribution.&lt;/p>
&lt;p>It helps to archive papers and revisit them multiple times.&lt;/p>
&lt;h2 id="3-project-plan-and-method">3. Project Plan and Method&lt;/h2>
&lt;p>Once your plan becomes clearer, store all data and references in an organized way (for example, in Drive). You may need them later for analysis, visuals, or your final report.&lt;/p>
&lt;p>Find an academic mentor if possible. Do not assume people will not reply. Build a list of academics in your target area (university, expertise, department, contact info) and email them one by one. Platforms like YOKAKADEMIK can help.&lt;/p>
&lt;h2 id="4-report-writing">4. Report Writing&lt;/h2>
&lt;p>Be very careful in this stage. I personally wrote my report in an academic-paper style, although styles may vary. I strongly recommend clear academic language.&lt;/p>
&lt;p>Do not leave the report to the last minute. Just like a paper, it needs iteration. In my case, I drafted the methods section multiple times before finalizing it.&lt;/p>
&lt;p>I recommend starting from the abstract. It helped me set direction for the methods and the rest of the document.&lt;/p>
&lt;p>&amp;ldquo;Should we write the report only after everything is done?&amp;rdquo; In my experience, the best approach is writing it in parallel with your project.&lt;/p>
&lt;p>Even if your project is strong, a poorly structured report can prevent it from being understood. Always follow the latest official TUBITAK guidelines and templates.&lt;/p>
&lt;p>Citations are critical. One common mistake is insufficient in-text citation, which can reduce your ethics score.&lt;/p>
&lt;h2 id="5-evaluation-criteria-summary">5. Evaluation Criteria (Summary)&lt;/h2>
&lt;p>Reports are scored out of 100 using 20 criteria (5 points each). Main dimensions include:&lt;/p>
&lt;ul>
&lt;li>Feasibility (methods and sub-goals)&lt;/li>
&lt;li>Creativity&lt;/li>
&lt;li>Originality&lt;/li>
&lt;li>Ethical compliance&lt;/li>
&lt;li>Results and recommendations&lt;/li>
&lt;li>Target audience&lt;/li>
&lt;li>Intervention/product&lt;/li>
&lt;li>Comparison&lt;/li>
&lt;li>Output&lt;/li>
&lt;li>Time management&lt;/li>
&lt;/ul>
&lt;h2 id="6-presentation-and-poster-preparation">6. Presentation and Poster Preparation&lt;/h2>
&lt;p>Prepare your poster and slide deck carefully. A good flow is: introduction, objective, methods, findings, and conclusions. Do not memorize every word, but do not rely on full improvisation either.&lt;/p>
&lt;p>Mastery of your topic makes a huge difference, especially during jury questions. Do not fear questions; they are asked to understand your project. Emphasize applicability and originality.&lt;/p>
&lt;p>After regional rounds, present your improvements in the final presentation even if they were not in your initial report.&lt;/p>
&lt;h2 id="personal-tips">Personal Tips&lt;/h2>
&lt;ul>
&lt;li>This is a long process; 3 months can be short for producing something truly original.&lt;/li>
&lt;li>Keep regular communication with your advisor.&lt;/li>
&lt;li>Explain your project in a clear, simple, and scientific way.&lt;/li>
&lt;/ul>
&lt;p>Good luck!&lt;/p></description></item><item><title>Sasha (Aleksandra) Ardaševa</title><link>https://simongravelle.github.io/group/sasha.html</link><pubDate>Thu, 01 May 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/group/sasha.html</guid><description>&lt;p>Research associate on the MIAM-CO2 project since May 2025.&lt;/p></description></item><item><title>TUBITAK 2204-A Mathematics National 2nd Place</title><link>https://simongravelle.github.io/honors/tubitak-2204a-national-2nd-place.html</link><pubDate>Thu, 01 May 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/honors/tubitak-2204a-national-2nd-place.html</guid><description>&lt;p>Awarded national 2nd place in the mathematics category at the TUBITAK 2204-A High School Students Research Projects Competition.&lt;/p></description></item><item><title>Objective ADHD Analysis with EEG and Ensemble Machine Learning</title><link>https://simongravelle.github.io/projects/eeg-adhd-fractal-ml.html</link><pubDate>Tue, 01 Apr 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/projects/eeg-adhd-fractal-ml.html</guid><description>&lt;p>This project investigates objective differentiation of ADHD and healthy control groups using EEG signals and machine learning.&lt;/p>
&lt;p>A multi-feature pipeline (including enhanced Higuchi fractal dimensions, spectral features, Hjorth parameters, and statistical descriptors) was combined with ensemble classifiers and cross-validation.&lt;/p>
&lt;p>The study focuses on building reproducible, data-driven decision support methods for neurodiagnostic workflows.&lt;/p></description></item><item><title>I am migrating to the Fediverse</title><link>https://simongravelle.github.io/news/2025-mastodon.html</link><pubDate>Sat, 01 Mar 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/news/2025-mastodon.html</guid><description>&lt;p>Starting now, I am migrating to the Fediverse and
will no longer be publishing on X. This also applies to the communication
associated with the LAMMPS Tutorials organization.
The main exceptions are my LinkedIn and Youtube accounts that I am keeping (for now).&lt;/p>
&lt;p>The Fediverse is a network of social
platforms. Its decentralized nature prevents corporate monopolies and censorship.&lt;/p>
&lt;p>You can follow me on Mastodon (&lt;a href="https://mastodon.social/@simongravelle%29" target="_blank" rel="noopener">https://mastodon.social/@simongravelle)&lt;/a>, where
I will primarily post about science, molecular simulations, and open-source projects.&lt;/p></description></item><item><title>TUBITAK 2204-A Mathematics Regional 1st Place</title><link>https://simongravelle.github.io/honors/tubitak-2204a-regional-1st-place.html</link><pubDate>Sat, 01 Feb 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/honors/tubitak-2204a-regional-1st-place.html</guid><description>&lt;p>Awarded regional 1st place in the mathematics category at the TUBITAK 2204-A High School Students Research Projects Competition.&lt;/p></description></item><item><title>New ANR project - CO₂ capture by foam</title><link>https://simongravelle.github.io/news/2025-anr-miamco2.html</link><pubDate>Fri, 10 Jan 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/news/2025-anr-miamco2.html</guid><description>&lt;p>This marks the official start of an ANR project led by Elise Lorenceau, in collaboration
with the CEA. Together, we aim to demonstrate the feasibility of a foam reactor
for CO₂ capture.&lt;/p></description></item><item><title/><link>https://simongravelle.github.io/gallery/systems.html</link><pubDate>Thu, 02 Jan 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/gallery/systems.html</guid><description>&lt;h2 id="systems-that-interest-me">Systems that interest me&lt;/h2>
&lt;ul>
&lt;li>Soft matter systems, such as polymers and proteins&lt;/li>
&lt;li>Fluids in confined environments or near interfaces&lt;/li>
&lt;/ul></description></item><item><title/><link>https://simongravelle.github.io/gallery/methods.html</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/gallery/methods.html</guid><description>&lt;h2 id="preferred-method">Preferred method&lt;/h2>
&lt;p>Molecular simulations, particulalry when it can be compared to experiments like neutrons or NMR.&lt;/p></description></item><item><title>A set of tutorials for the LAMMPS Simulation Package [Article v1. 0]</title><link>https://simongravelle.github.io/publications/2025_6_1_gravelle_living_journal_of_computational_molecular_science_a_set_of.html</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2025_6_1_gravelle_living_journal_of_computational_molecular_science_a_set_of.html</guid><description/></item><item><title>Adsorption selectivity of water-ethanol mixtures on organosilica surfaces: Role of hydrophilicity</title><link>https://simongravelle.github.io/publications/2025_5_gravelle_open_research_europe_adsorption_selectivity_of.html</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2025_5_gravelle_open_research_europe_adsorption_selectivity_of.html</guid><description/></item><item><title>Effect of thermal fluctuations on the average shape of a graphene nanosheet suspended in a shear flow</title><link>https://simongravelle.github.io/publications/2025_gravelle_acta_mechanica_effect_of_thermal.html</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2025_gravelle_acta_mechanica_effect_of_thermal.html</guid><description/></item><item><title>Exploring the Impact of Minor Water Content on Polymer Electrolytes with Molecular Dynamics</title><link>https://simongravelle.github.io/publications/2025_129_3_asha_the_journal_of_physical_chemistry_b_exploring_the_impact.html</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2025_129_3_asha_the_journal_of_physical_chemistry_b_exploring_the_impact.html</guid><description/></item><item><title>Giant mobility of surface-trapped ionic charges following liquid tribocharging</title><link>https://simongravelle.github.io/publications/2025_122_37_benrahla_proceedings_of_the_national_academy_of_sciences_giant_mobility_of.html</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2025_122_37_benrahla_proceedings_of_the_national_academy_of_sciences_giant_mobility_of.html</guid><description/></item><item><title>Intermittent molecular motion and first passage statistics for the NMR relaxation of confined water</title><link>https://simongravelle.github.io/publications/2025_112_3_gravelle_physical_review_e_intermittent_molecular_motion.html</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2025_112_3_gravelle_physical_review_e_intermittent_molecular_motion.html</guid><description/></item><item><title>Negative intrinsic viscosity in graphene nanoparticle suspensions induced by hydrodynamic slip</title><link>https://simongravelle.github.io/publications/2025_19_44_agrawal_acs_nano_negative_intrinsic_viscosity.html</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2025_19_44_agrawal_acs_nano_negative_intrinsic_viscosity.html</guid><description/></item><item><title>Probing atomic-scale processes at the ferrihydrite-water interface with reactive molecular dynamics (vol 25, 10, 2024)</title><link>https://simongravelle.github.io/publications/2025_26_1_hayatifar_geochemical_transactions_probing_atomic-scale_processes.html</link><pubDate>Wed, 01 Jan 2025 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2025_26_1_hayatifar_geochemical_transactions_probing_atomic-scale_processes.html</guid><description/></item><item><title>Focus on Learn Molecular Simulation with Python</title><link>https://simongravelle.github.io/news/2024-mdcourse.html</link><pubDate>Sun, 01 Sep 2024 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/news/2024-mdcourse.html</guid><description>&lt;p>&lt;a href="https://mdcourse.github.io/" target="_blank" rel="noopener">Learn Molecular Simulations with Python&lt;/a>
is designed as a step-by-step guide to developing simple Python code that
includes the basic functionalities of molecular dynamics and Monte Carlo
simulations. The main goal is to help users understand the fundamentals of
molecular simulation algorithms. The scripts will also be used for small
scientific projects. In particular, some of the earliest results obtained
from molecular simulations, including the pioneering works by Metropolis,
Rosenbluth, Wood, and Parker in the 1950s, will be re-explored.&lt;/p>
&lt;p>If you want to take part in the project, reach out to me on
&lt;a href="https://github.com/mdcourse" target="_blank" rel="noopener">GitHub&lt;/a>. I am looking for contributors
(co-writers, testers).&lt;/p>
&lt;p>This project has received funding from the European Union&amp;rsquo;s Horizon 2020
research and innovation programme under the Marie Skłodowska-Curie grant
agreement No 101065060.&lt;/p></description></item><item><title>PostDoc Position Available in LIPhy (Filled)</title><link>https://simongravelle.github.io/news/2024-postdoc-offer.html</link><pubDate>Tue, 23 Jul 2024 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/news/2024-postdoc-offer.html</guid><description>&lt;p>&lt;strong>Scope.&lt;/strong>&lt;/p>
&lt;p>Polymers are versatile, durable, and cost-effective materials essential in packaging, construction, and electronics. Polymers of Intrinsic Microporosity (PIMs) represent a special class with rigid ring-shaped molecules forming interconnected voids of 0.2 to 2 nanometers. PIMs have high specific surface areas and are scalable, making them ideal for gas adsorption and mixture separation. However, only a few fluid mixtures can currently be separated using nanoporous materials, with most methods still relying on costly thermal processes such as distillation. Developing new nanopore-based separation processes could address environmental issues such as water contamination and CO2 emissions. To facilitate the emergence of these new processes, a better understanding of the complex behaviors of nanoconfined fluid mixtures is crucial. Achieving this goal requires novel multiscale approaches to connect the molecular details of confined molecules at the nanoscale to macroscopic transport properties. The aim of this postdoctoral position is to correlate the molecular properties of fluid mixtures in a microporous polymer with its large-scale permeability and selectivity.&lt;/p>
&lt;p>&lt;strong>Activities&lt;/strong>&lt;/p>
&lt;ul>
&lt;li>Development of realistic models of mixtures in microporous polymers using molecular simulations.&lt;/li>
&lt;li>Characterization of the structural and dynamic properties of confined fluids and their interactions with polymer surfaces.&lt;/li>
&lt;li>Upscaling of molecular results to the macroscopic scale using a lattice-based approach.&lt;/li>
&lt;li>Utilization of the lattice model to predict the macroscopic permeability and selectivity of PIM membranes.&lt;/li>
&lt;/ul>
&lt;p>&lt;strong>Skills&lt;/strong>&lt;/p>
&lt;p>The postdoctoral candidate must hold a PhD in physics, statistical mechanics, physical chemistry, or materials science, and have some experience in scientific programming and molecular simulations.&lt;/p>
&lt;p>&lt;strong>Work Context&lt;/strong>&lt;/p>
&lt;p>LIPhy is an interdisciplinary physics laboratory that brings together experts in the theory and experimentation of soft matter systems and fluids at interfaces. Located in Grenoble, LIPhy is surrounded by physics, chemistry, and biology laboratories, offering potential collaboration opportunities with experimental groups (SAXS, SANS, etc.) based on the candidate&amp;rsquo;s interests.&lt;/p>
&lt;p>The position is located in a sector under the protection of scientific and technical potential (PPST), and therefore requires, in accordance with the regulations, that your arrival is authorized by the competent authority of the MESR.&lt;/p>
&lt;p>&lt;strong>Starting date&lt;/strong>&lt;/p>
&lt;p>February 2025, or after.&lt;/p>
&lt;p>&lt;strong>Apply.&lt;/strong>&lt;/p>
&lt;p>Candicates can apply from the &lt;a href="https://emploi.cnrs.fr/Offres/CDD/UMR5588-SIMGRA-001/Default.aspx?lang=EN" target="_blank" rel="noopener">CNRS website&lt;/a>.&lt;/p></description></item><item><title>Pablo Grisanti</title><link>https://simongravelle.github.io/group/pablo.html</link><pubDate>Mon, 01 Apr 2024 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/group/pablo.html</guid><description>&lt;p>PhD candidate at LIPhy, Université Grenoble Alpes, since April 2024.&lt;/p></description></item><item><title>In silico design and prediction of metastable quaternary phases in Cu–Ni–Si–Cr alloys</title><link>https://simongravelle.github.io/publications/2024_2_4_carral_apl_machine_learning_in_silico_design.html</link><pubDate>Mon, 01 Jan 2024 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2024_2_4_carral_apl_machine_learning_in_silico_design.html</guid><description/></item><item><title>Probing atomic-scale processes at the ferrihydrite-water interface with reactive molecular dynamics</title><link>https://simongravelle.github.io/publications/2024_25_1_hayatifar_geochemical_transactions_probing_atomic-scale_processes.html</link><pubDate>Mon, 01 Jan 2024 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2024_25_1_hayatifar_geochemical_transactions_probing_atomic-scale_processes.html</guid><description/></item><item><title>Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations of PEG–water mixtures</title><link>https://simongravelle.github.io/publications/2023_127_25_gravelle_the_journal_of_physical_chemistry_b_assessing_the_validity.html</link><pubDate>Sun, 01 Jan 2023 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2023_127_25_gravelle_the_journal_of_physical_chemistry_b_assessing_the_validity.html</guid><description/></item><item><title>NMR Investigation of Water in Salt Crusts: Insights from Experiments and Molecular Simulations</title><link>https://simongravelle.github.io/publications/2023_39_22_gravelle_langmuir_nmr_investigation_of.html</link><pubDate>Sun, 01 Jan 2023 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2023_39_22_gravelle_langmuir_nmr_investigation_of.html</guid><description/></item><item><title>Stability of binary precipitates in Cu-Ni-Si-Cr alloys investigated through active learning</title><link>https://simongravelle.github.io/publications/2023_306_carral_materials_chemistry_and_physics_stability_of_binary.html</link><pubDate>Sun, 01 Jan 2023 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2023_306_carral_materials_chemistry_and_physics_stability_of_binary.html</guid><description/></item><item><title>Use of nanoporous carbon membranes for separating aqueous/organic mixtures</title><link>https://simongravelle.github.io/publications/2023_bocquet_patent_use_of_nanoporous.html</link><pubDate>Sun, 01 Jan 2023 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2023_bocquet_patent_use_of_nanoporous.html</guid><description/></item><item><title>Transport of thin water films: From thermally activated random walks to hydrodynamics</title><link>https://simongravelle.github.io/publications/2022_157_10_gravelle_the_journal_of_chemical_physics_transport_of_thin.html</link><pubDate>Sat, 01 Jan 2022 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2022_157_10_gravelle_the_journal_of_chemical_physics_transport_of_thin.html</guid><description/></item><item><title>Viscous peeling of a nanosheet</title><link>https://simongravelle.github.io/publications/2022_18_20_agrawal_soft_matter_viscous_peeling_of.html</link><pubDate>Sat, 01 Jan 2022 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2022_18_20_agrawal_soft_matter_viscous_peeling_of.html</guid><description/></item><item><title>Adsorption of single and multiple graphene-oxide nanoparticles at a water–vapor interface</title><link>https://simongravelle.github.io/publications/2021_37_45_gravelle_langmuir_adsorption_of_single.html</link><pubDate>Fri, 01 Jan 2021 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2021_37_45_gravelle_langmuir_adsorption_of_single.html</guid><description/></item><item><title>Alignment of a flexible platelike particle in shear flow: Effect of surface slip and edges</title><link>https://simongravelle.github.io/publications/2021_6_8_kamal_physical_review_fluids_alignment_of_a.html</link><pubDate>Fri, 01 Jan 2021 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2021_6_8_kamal_physical_review_fluids_alignment_of_a.html</guid><description/></item><item><title>Effect of hydrodynamic slip on the rotational dynamics of a thin Brownian platelet in shear flow</title><link>https://simongravelle.github.io/publications/2021_919_kamal_journal_of_fluid_mechanics_effect_of_hydrodynamic.html</link><pubDate>Fri, 01 Jan 2021 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2021_919_kamal_journal_of_fluid_mechanics_effect_of_hydrodynamic.html</guid><description/></item><item><title>Violations of Jeffery's theory in the dynamics of nanographene in shear flow</title><link>https://simongravelle.github.io/publications/2021_6_3_gravelle_physical_review_fluids_violations_of_jefferys.html</link><pubDate>Fri, 01 Jan 2021 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2021_6_3_gravelle_physical_review_fluids_violations_of_jefferys.html</guid><description/></item><item><title>A multi-scale model for fluid transport through a bio-inspired passive valve</title><link>https://simongravelle.github.io/publications/2020_152_1_gravelle_the_journal_of_chemical_physics_a_multi-scale_model.html</link><pubDate>Wed, 01 Jan 2020 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2020_152_1_gravelle_the_journal_of_chemical_physics_a_multi-scale_model.html</guid><description/></item><item><title>Design of a unidirectional water valve in Tillandsia</title><link>https://simongravelle.github.io/publications/2020_11_1_raux_nature_communications_design_of_a.html</link><pubDate>Wed, 01 Jan 2020 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2020_11_1_raux_nature_communications_design_of_a.html</guid><description/></item><item><title>Hydrodynamic slip can align thin nanoplatelets in shear flow</title><link>https://simongravelle.github.io/publications/2020_11_1_kamal_nature_communications_hydrodynamic_slip_can.html</link><pubDate>Wed, 01 Jan 2020 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2020_11_1_kamal_nature_communications_hydrodynamic_slip_can.html</guid><description/></item><item><title>Liquid exfoliation of multilayer graphene in sheared solvents: A molecular dynamics investigation</title><link>https://simongravelle.github.io/publications/2020_152_10_gravelle_the_journal_of_chemical_physics_liquid_exfoliation_of.html</link><pubDate>Wed, 01 Jan 2020 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2020_152_10_gravelle_the_journal_of_chemical_physics_liquid_exfoliation_of.html</guid><description/></item><item><title>Adsorption kinetics in open nanopores as a source of low-frequency noise</title><link>https://simongravelle.github.io/publications/2019_19_10_gravelle_nano_letters_adsorption_kinetics_in.html</link><pubDate>Tue, 01 Jan 2019 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2019_19_10_gravelle_nano_letters_adsorption_kinetics_in.html</guid><description/></item><item><title>Flow-induced shift of the Donnan equilibrium for ultra-sensitive mass transport measurement through a single nanochannel</title><link>https://simongravelle.github.io/publications/2019_151_24_gravelle_the_journal_of_chemical_physics_flow-induced_shift_of.html</link><pubDate>Tue, 01 Jan 2019 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2019_151_24_gravelle_the_journal_of_chemical_physics_flow-induced_shift_of.html</guid><description/></item><item><title>Anomalous capillary filling and wettability reversal in nanochannels</title><link>https://simongravelle.github.io/publications/2016_93_3_gravelle_physical_review_e_anomalous_capillary_filling.html</link><pubDate>Fri, 01 Jan 2016 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2016_93_3_gravelle_physical_review_e_anomalous_capillary_filling.html</guid><description/></item><item><title>Carbon membranes for efficient water-ethanol separation</title><link>https://simongravelle.github.io/publications/2016_145_12_gravelle_the_journal_of_chemical_physics_carbon_membranes_for.html</link><pubDate>Fri, 01 Jan 2016 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2016_145_12_gravelle_the_journal_of_chemical_physics_carbon_membranes_for.html</guid><description/></item><item><title>Forces behind plant cell division</title><link>https://simongravelle.github.io/publications/2016_113_32_guerin_proceedings_of_the_national_academy_of_sciences_forces_behind_plant.html</link><pubDate>Fri, 01 Jan 2016 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2016_113_32_guerin_proceedings_of_the_national_academy_of_sciences_forces_behind_plant.html</guid><description/></item><item><title>Nanofluidics: a pedagogical introduction</title><link>https://simongravelle.github.io/publications/2016_gravelle_hal_nanofluidics_a_pedagogical.html</link><pubDate>Fri, 01 Jan 2016 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2016_gravelle_hal_nanofluidics_a_pedagogical.html</guid><description/></item><item><title>Nanofluidics: a theoretical and numerical investigation of fluid transport in nanochannels</title><link>https://simongravelle.github.io/publications/2015_gravelle_these_nanofluidics_a_theoretical.html</link><pubDate>Thu, 01 Jan 2015 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2015_gravelle_these_nanofluidics_a_theoretical.html</guid><description/></item><item><title>Perméabilité optimale des aquaporines : une histoire de forme ?</title><link>https://simongravelle.github.io/publications/2015_31_2_gravelle_med_sci_permeabilite_optimale_des.html</link><pubDate>Thu, 01 Jan 2015 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2015_31_2_gravelle_med_sci_permeabilite_optimale_des.html</guid><description/></item><item><title>Large permeabilities of hourglass nanopores: From hydrodynamics to single file transport</title><link>https://simongravelle.github.io/publications/2014_141_18_gravelle_the_journal_of_chemical_physics_large_permeabilities_of.html</link><pubDate>Wed, 01 Jan 2014 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2014_141_18_gravelle_the_journal_of_chemical_physics_large_permeabilities_of.html</guid><description/></item><item><title>Sub-additive ionic transport across arrays of solid-state nanopores</title><link>https://simongravelle.github.io/publications/2014_26_1_gadaleta_physics_of_fluids_sub-additive_ionic_transport.html</link><pubDate>Wed, 01 Jan 2014 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2014_26_1_gadaleta_physics_of_fluids_sub-additive_ionic_transport.html</guid><description/></item><item><title>Nanofluidic osmotic diodes: Theory and molecular dynamics simulations</title><link>https://simongravelle.github.io/publications/2013_111_24_picallo_physical_review_letters_nanofluidic_osmotic_diodes.html</link><pubDate>Tue, 01 Jan 2013 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2013_111_24_picallo_physical_review_letters_nanofluidic_osmotic_diodes.html</guid><description/></item><item><title>Optimizing water permeability through the hourglass shape of aquaporins</title><link>https://simongravelle.github.io/publications/2013_110_41_gravelle_proceedings_of_the_national_academy_of_sciences_optimizing_water_permeability.html</link><pubDate>Tue, 01 Jan 2013 00:00:00 +0000</pubDate><guid>https://simongravelle.github.io/publications/2013_110_41_gravelle_proceedings_of_the_national_academy_of_sciences_optimizing_water_permeability.html</guid><description/></item><item><title/><link>https://simongravelle.github.io/admin.yml</link><pubDate>Mon, 01 Jan 0001 00:00:00 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