Two Days Hands on Workshop on Nano Scale Molecular Dynamics – Theory and Practical Simulation

24-25th July 2024, @Virtual Engineering, Rajajinagar, Bangalore

About Workshop
The challenge of predicting physical properties of the polymer materials are difficult as it varies greatly, the varied physical properties of polymeric materials arise from their different structures, compositions and processing conditions.

However, the new era of nano simulation technologies has changed the approach and made it easy for engineers/scientists to estimate the properties of the polymers at different scales and conditions. The basic structure of a polymer is determined by the chemical structure of its
monomers. However, the molecular weight and molecular weight distribution of a polymer generally depend on polymerization conditions and the Molecular Dynamics Approach will enable the engineers to predict important properties of the polymeric materials such as

• Mechanical Properties: Stress-Strain curve, Elastic modulus, Hysteresis, Peeling, Interfacial failure
• Thermal Properties: Glass transition, Melting, Thermal expansion
• Permeability/ Diffusion: Gas barrier, Dissolution mechanism of gas or small molecule, Diffusion mechanism of gas or small molecule
• Interfacial: Solubility, Phase separation, Interface structure, Surface tension, Surfactant’s effect
• Rheology: G’, G”, Viscoelasticity 
• Optical: Birefringence

Topics Covered (Theory & Practical)

01 : Fundamentals of First Principle Calculations
02 : Introduction to Molecular Dynamics
02 : Introduction to Multiscale Modelling
03 : Force Field Computations
04 : Fully Atomistics Molecular Dynamics (FAMD)
05 : Coarse Grained Molecular Dynamics (CGMD)
06 : Interface/phase separation simulation
07 : Rheology Simulation
08 : Reaction Modelling
09 : Multiphase Material Modelling
10 : Representative volume element (RVE)
11 : Process Simulation (particulate dispersion systems, droplets, coatings)
12 : Multi-Scale Coupling Simulation
13 : Material Informatics
14 : Composite Material Modelling and Characterisation
15 : Machine Learning in Molecular Dynamics
16 : Prediction of Tg, Thermal, Mechanical, Rheological, Diffusion/Permeability, interfacial, optical properties and so on
17 : Case Studies

Mrs. Shilpashree
shilpashree@dhioresearch.com
Phone : +91 9900138009