Rakshit K. Jain | Ph.D. Student

Hi, I'm Rakshit Kumar Jain.

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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

Effect of dispersion forces on the behavior of thermosensitive nanogels: A coarse-grained simulation study

Luis Perez-Mas, Alberto Martin-Molina, Rakshit Kumar Jain, Manuel Quesada-Perez, Journal of Molecular Liquids, Vol. 288, 2019, 111101

Experience

Applied Physics, University of Granada

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

                
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.
		  
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.
			
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.
			
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.
			
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.
			
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 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.