Description

Online Presentations (1-20 of 74)

1. Simplifying Computational Simulations: Using Large Language Models for Automated Research in Materials Science

   Online Presentations | 22 May 2024 | Contributor(s):: Ethan Holbrook

   In this hands-on workshop, we will explore the transformative role of Large Language Models (LLMs) in computational materials science, emphasizing their integration into the LAMMPS molecular dynamics (MD) simulation framework. ...

2. Building a nanoHUB Graphical Interface for Exploring Protein Dynamics and Spectroscopy: the PigmentHunter App

   Online Presentations | 18 Apr 2024 | Contributor(s):: Safa Ahad

   Running and analyzing protein molecular dynamics (MD) simulations can be time consuming and tedious. In this webinar, we introduce PigmentHunter , an online nanoHUB tool that enables “point-and-click” MD-based simulation of excitonic spectra of chlorophyll proteins based on PDB...

3. Thermal Transport in Layered Materials, Devices, and Systems

   Online Presentations | 11 Apr 2024 | Contributor(s):: Eric Pop

   The thermal properties of layered materials (like graphene and MoS2) are an active area of investigation, particularly due to their anisotropic and tunable thermal conductivity. We have studied their behavior as part of transistors, where self-heating is a major challenge for performance and...

4. Deciphering Energy Transfer in Photosynthesis with Multiscale Molecular Modeling

   Online Presentations | 07 Dec 2023 | Contributor(s):: Lyudmila V. Slipchenko

5. Exploring the Nano World: Building Nanoscale Structures with Polymer Modeler

   Online Presentations | 14 Jul 2023 | Contributor(s):: Tongtong Shen

   In this talk, I will showcase how atomic-level simulations can lead to a more fundamental understanding of PAN crystal structures and guide you through an interactive Polymer Modeler powered by nanoHUB.

6. Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications

   Online Presentations | 23 Dec 2022 | Contributor(s):: Enrique Guerrero

    We will perform molecular dynamics computations using LAMMPS, simple Monte Carlo simulations including the Ising model, and run quantum chemistry and density functional theory computations.

7. LAMMPS Data File Generator Tool Demo

   Online Presentations | 15 Apr 2022 | Contributor(s):: Carlos Miguel Patiño

   A quick demonstration of the nanoHUB tool LAMMPS Data-File Generator. This was developed as part of the 2017 NCN URE program.

8. Designing Machine Learning Surrogates for Molecular Dynamics Simulations

   Online Presentations | 25 Nov 2021 | Contributor(s):: JCS Kadupitiya

   Molecular dynamics (MD) simulations accelerated by high-performance computing (HPC) methods are powerful tools for investigating and extracting the microscopic mechanisms characterizing the properties of soft materials such as self-assembled nanoparticles, virus capsids, confined electrolytes,...

9. Molecular Dynamics Simulations for Propulsion Applications

   Online Presentations | 26 Aug 2020 | Contributor(s):: Li Qiao

   In this talk, Prof. Qiao will discuss the use of molecular dynamics simulations to examine thermodynamics, transport properties, and fluid models of supercritical fuel systems.

10. Hands-on Unsupervised Learning using Dimensionality Reduction via Matrix Decomposition (2nd offering)

    Online Presentations | 30 Apr 2020 | Contributor(s):: Michael N Sakano, Alejandro Strachan

    This tutorial introduces unsupervised machine learning algorithms through dimensionality reduction via matrix decomposition techniques in the context of chemical decomposition of reactive materials in a Jupyter notebook on nanoHUB.org. The tool used in this demonstration...

11. Hands-on Unsupervised Learning using Dimensionality Reduction via Matrix Decomposition (1st offering)

    Online Presentations | 29 Apr 2020 | Contributor(s):: Michael N Sakano, Alejandro Strachan

    This tutorial introduces unsupervised machine learning algorithms through dimensionality reduction via matrix decomposition techniques in the context of chemical decomposition of reactive materials in a Jupyter notebook on nanoHUB.org. The tool used in this demonstration...

12. Structure-Force Field Generator for Molecular Dynamics Simulations

    Online Presentations | 07 Aug 2017 | Contributor(s):: Carlos Miguel Patiño, Lorena Alzate-Vargas, Alejandro Strachan

    Atomistic and molecular simulations have become an important research field due to the progress made in computer performance and the necessity of new and improved materials. Despite this, first principle simulations of large molecules are still not possible because the high computational time and...

13. Multiscale Modelling of Nanoparticle Suspensions

    Online Presentations | 12 Jun 2017 | Contributor(s):: Pietro Asinari

    In the present work a multiscale modelling approach is implemented to relate the nanoscale phenomena to the macroscopic bulk properties of nano-suspensions. Specifically, Molecular Dynamics (MD) simulations and Brownian Dynamics (BD) are synergistically integrated to understand the mechanisms...

14. Polymer Synthesis and Characterization in the Cloud: a nanoHUB Classroom Experience

    Online Presentations | 22 Jan 2016 | Contributor(s):: Coray Colina

    In this talk, I’ll share the experience of teaching a junior undergraduate computational course in materials science and engineering, with over 70 participants. Both molecular and continuum methods were studied and applied to relevant materials problems. Students were able to build and...

15. Atomistic Modeling: Past, Present, and Future, MGI, ICME, etc.

    Online Presentations | 03 Nov 2015 | Contributor(s):: Paul Saxe

    I will present a perspective on atomistic modeling — tools using quantum methods such as DFT, as well as molecular dynamics and Monte Carlo methods based on forcefields — over the past 30 years or so. While we are all caught up in the present, it is important to remember and realize...

16. Introduction to Molecular Dynamics

    Online Presentations | 11 Sep 2015 | Contributor(s):: Alejandro Strachan

17. Introduction to Molecular Dynamics

    Online Presentations | 21 Apr 2015 | Contributor(s):: Alejandro Strachan

    This short presentation will describe the idea behind MD simulations and demonstrate its use in real applications.

18. MSE 498 Lesson 10: MD

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

19. MSE 498 Lesson 11: MD

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

20. MSE 498 Lesson 12: MD

    Online Presentations | 17 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...