Hi, I’m Sarath

I’m Sarath Menon, currently a doctoral candidate at the Interdisciplinary Centre for Advanced Materials Simulation at Ruhr Universität Bochum. I work in the department of Atomistic modelling and simulation supervised by Dr. J. Rogal and Prof. R. Drautz. I work with atomistic simulation methods like molecular dynamics, especially, specialised methods like transition path sampling. I love to code, and love using C++ and python to write scientific programs. If you have an idea or project in mind, I’d be happy to listen to it.

I completed my Bachelor degree in mechanical engineering from the National Institute of Technology Calicut after which I worked for two years as Assistant manager in Tata Motors in manufacturing of commercial vehicles. Following that, I acquired a Master’s degree in Materials science and simulation, during which I started working with atomistic simulation methods. More details are on my cv and my programming projects can be found here.

Education

 
 
 
 
 

Doctoral candidate

ICAMS, Ruhr Universität Bochum

Aug 2018 – Present Bochum, Germany
 
 
 
 
 

M.S. in Materials science and simulation

ICAMS, Ruhr Universität Bochum

Oct 2016 – Jun 2018 Bochum, Germany
 
 
 
 
 

B.Tech. in Mechanical engineering

National Institute of Technology Calicut

Oct 2008 – Oct 2012 Calicut, Kerala, India

Research Experience

 
 
 
 
 

Doctoral candidate

Atomistic modelling and simulation, ICAMS, Ruhr Universität Bochum

Aug 2018 – Present Bochum, Germany
Doctoral student as a part of the International Max Planck Research School for Interface Controlled Materials for Energy Conversion and working in the group Atomistic simulation of the kinetics of phase transformations. Project is the study of nucleation during solidification in transition metals using atomistic simulation methods like transition path sampling.
 
 
 
 
 

Student assistant

Atomistic modelling and simulation, ICAMS, Ruhr Universität Bochum

Aug 2018 – Aug 2016 Bochum, Germany
Developing and testing of a python wrapper for transition interface sampling. Work responsibilities included developing code to implement the method, testing of the code, maintaining a repository and wiki, creating examples and tutorials.

Work Experience

 
 
 
 
 

Assistant manager, Manufacturing

Commercial vehicles axles, Tata Motors Ltd., Pune, India

Oct 2012 – Jun 2014 Pune, India
Monitoring and planning for daily production, inventory, productivity, cost and quality targets. Identification of customer quality issues and effective resolution.

Publications

Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleations

We investigate the atomistic mechanism of homogeneous nucleation during solidification in molybdenum employing transition path …

Projects

pylammpsmpi

pylammpsmpi is a python module for parallel implementation of lammps from jupyter notebooks.

pyscal - python Structural Environment Calculator

pyscal is a python module for calculation of local structural environment.

Talks

Transition path sampling of homogeneous nucleation during solidification in Molybdenum

The investigation of nucleation during solidification on an atomic scale is challenging for both experimental and theoretical methods …

Transition path sampling of homogeneous nucleation in molybdenum

Investigation of nucleation during solidification on an atomic scale is challenging with both experimental and theoretical methods due …

Transition path sampling of seeded nucleation during solidification in Nickel

The poster won the best poster prize in MM(Metall- und Materialphysik) section.

Transition path sampling of nucleation during solidification in metals

Teaching

 
 
 
 
 

Introduction to Python

One day lecture as part of graduate course Electronic structure methods in ICAMS, Ruhr Universität Bochum

Jan 2020 – Jan 2020 Bochum, Germany

Topics include:

  • Fundamentals of Python including data types, functions, and classes.
  • Associated exercises
 
 
 
 
 

Atomistic simulation methods in materials science

Exercise class for graduate course in ICAMS, Ruhr Universität Bochum

Oct 2018 – Apr 2019 Bochum, Germany

Topics include:

  • Empirical and semi-empirical potentials for ionic, covalent and metallic materials
  • Atomic dynamics
  • Statistics of atomic ensembles
  • Observables in atomistic simulations (MSD, RDF, specific heat and free energy)
  • Monte Carlo (kinetic, Metropolis) and Transition-state theory
  • Lattice-gas-Hamiltonian (Ising-model, cluster expansion)
  • Magnetism (Heisenberg-model)
  • Linking atomistic simulations to the electronic, microstructural and macroscopic models
 
 
 
 
 

Quantum mechanics in materials science

Exercise class for graduate course in ICAMS, Ruhr Universität Bochum

Apr 2018 – Oct 2018 Bochum, Germany

Topics include:

  • Schrödinger equation
  • Many electron problem
  • Hartree/Hartree-Fock
  • Density-Functional Theory
  • Overview of basis sets, plane waves vs local orbitals, pseudopotentials
  • Band structure, symmetry groups, density of states
  • Magnetism
  • Tight-binding approximation
  • Selected applications for molecules and solids, including semiconductors and metals
 
 
 
 
 

Advanced atomistic simulation methods

Exercise class for graduate course in ICAMS, Ruhr Universität Bochum

Oct 2017 – Apr 2018 Bochum, Germany

Topics include:

  • Derivation of molecular dynamics algorithms in various ensembles
  • Hybrid approaches, quantum mechanics/molecular mechanics (QM/MM)
  • Biased sampling, configurational biased Monte Carlo, Wang-Landau, parallel tempering
  • Accelerating the dynamics: hyperdynamics, bond boost method, parallel replica molecular dynamics, temperature accelerated molecular dynamics
  • Coarse graining the dynamics: separation of time scales, markovian state models
  • Transition State Theory, Transition State search: dimer method, nudged elastic band method, string method, drag method, transition path sampling
  • State-to-state dynamics: kinetic Monte Carlo, lattice approximation, adaptive kinetic Monte Carlo
  • Free energy calculations