Hi, I'm Rakshit Kumar Jain.

A
Self-driven, quick starter, passionate programmer with a curious mind who enjoys solving a complex and challenging real-world problems.

About

I am a 4th Year Ph.D. Candidate in the Chemical and Biomolecular Engineering department at North Carolina State University. I enjoy problem-solving and coding geared towards molecular simulations. My doctorate work focuses on developing a new computational technique to study peptoids. I have worked on a number of physical systems including but not limited to peptides, nanogels, microgels and grain technologies. I have keen interest in using Molecular Thermodynamics and Statistical Mechanics to study a variety of real-world problems. After my doctoral studies, I hope to work as a postdoctoral scholar ultimately leading to a life as an academic because I find great pleasure in teaching and interacting with students.

  • Languages: C, C++, Python, Fortran, Bash, HTML/CSS, Javascript
  • Simulation Techniques: Discontinuous Molecular Dynamics, Molecular Dynamics, Ab initio Simulations, Monte Carlo, Kinetic Monte Carlo, Density Functional Theory, Discrete Element Method
  • Libraries: GSL, BOOST, TRNG, NumPy, SciPy, Pandas, OpenCV

Looking for an opportunity to work in a challenging position combining my skills in simulations and Molecular Engineering, which provides professional development, interesting experiences and personal growth.

Publications

Experience

Intern

    EFFECT OF DISPERSIVE FORCES BETWEEN NANOGELS AND THE IONS OF THE HOFMEISTER SERIES

    Supervisor: Dr. Alberto Martin-Molina

    We studied poly-NIPAM, a polymer mesh important due to its specific thermalresponses. Electrostatic, hydrophilic and hydrophobic were the majorforces with the excluded volume interactions included using Lennard-Jones potential and dispersion forces. Parameters like ion distribution, the charge enclosed within the nanogel etc. were calculated with the view to perform a comparative study in the presence and absence of dispersion forces.

  • Tools: C, Visual Molecular Dynamics (VMD)
May 2017 - July 2017 | Granada, Spain

Research

DMD for peptoids
Discontinuous Molecular Dynamics for peptoids

Dr. Erik E. Santiso, Dr. Carol Hall (North Carolina State University)

Accomplishments

    Peptoids are recently discovered materials with no computational analysis methods because of large energetic barriers between various minima. We are using relative entropy bottom up and SAFT top down coarse graining using the atomistic forcefield NTOID developed in our lab.

NTOID additions
Additions to the NTOID forcefield

Dr. Erik E. Santiso, Dr. Carol Hall (North Carolina State University)

Accomplishments

    To analyze peptoids at an atomistic level, developed a new CGenFF forcefield with a new atom type NTOID for the peptoid nitrogen. Adding additional sidechains such as naphthylethyl- and methoxyethyl glycine.

Model system
Kinetic Monte Carlo of Nanogels

Dr. Prateek Jha (Indian Institute of Technology Roorkee)

Accomplishments

    We theorize a model to explain the drug loading and release of nanogels using osmotic pressure as the driving force. To verify, we use kinetic Monte Carlo (kMC) simulations using various C++ libraries.

Sample erosion techniques
Flow induced erosion of drugs

Dr. Prateek Jha (Indian Institute of Technology Roorkee)

Accomplishments

    Here, modeled the behavior of carrier polymers and controlled release mechanisms under surface erosion due to a moving fluid, developing an improved model over the pre-existing ones and verifying the same with the help of dissolution experiments.

Screenshot of  web app
Cancer Cell Extravasation

Dr. Prateek Jha (Indian Institute of Technology Roorkee)

Accomplishments

    The movement of cancer cells from one organ to the other via bloodstream was modeled using normal ion transport equations through a membrane and the results show a good fit with the experimental data.

Sample system
CFDEM Study of Fluidized Bed

Dr. Anshu Anand (Indian Institute of Technology Roorkee)

Accomplishments

    Discrete Element Method (DEM) was used to model a fluidized bed to observe features under the effect of a gaseous medium from below. OpenFOAM was used to integrate fluid dynamics as LIGGGHTS can only simulate particle behavior.

Pop pop boat drawing
Pop Pop Boat Dynamics

Dr. Gaurav Sharma (Indian Institute of Technology Roorkee)

Accomplishments

    A pop-pop boat moves when the boiler is filled with water, and then heated. There is no satisfactory model for the working of the boat and we aimed at finding a model to fit the experimental data using Bernoulli’s equation.

Teaching

CHE 711
Chemical Engineering Process Modeling

Fall 2019-2021 (Dr. Peter Fedkiw, North Carolina State University)

Accomplishments

    Assisted as a TA for the course.

CHE 311
Transport Phenomena I

Spring 2019 (Dr. Erik Santiso, North Carolina State University)

Accomplishments

    Assisted as a TA for the course.

Skills

Languages

C/C++
Python
Shell Scripting
FORTRAN
HTML5
CSS3

Softwares

NAMD
Gaussian13
MATLAB
LIGGGHTS
ANSYS FLUENT
LATEX

Simulation Techniques

Discontinuous Molecular Dynamics
Molecular Dynamics
Ab Initio Methods
Monte Carlo
Density Functional Theory
Discrete Element Methods

Education

North Carolina State University

Raleigh, NC, USA

Degree: Ph.D. in Chemical and Biomolecular Engineering
CGPA: 4.0/4.0

    Relevant Courseworks:

    • Special Topics "Introduction to Molecular Simulations"
    • Statistical Physics
    • Multiscale Modeling of Matter
    • Chemical Engineering Process Modeling

Indian Institute of Technology Roorkee

Roorkee, India

Degree: Bachelor of Technology in Chemical Engineering
CGPA: 3.56/4

    Relevant Courseworks:

    • Engineering Analysis and Process Modeling
    • Computer Programming and Numerical Methods
    • Computational Fluid Dynamics
    • Transport Phenomena
    • Thermodynamics and Chemical Kinetics

Contact