5218, Penrith Drive, Apt E, Durham, North Carolina, USA, 27713.

Phone: 434-284-3935, e-mail: hpaliwal@rti.org

HIMANSHU PALIWAL
PROFILE
As a researcher, I specialize in computational molecular design requiring very large scale thermo-physical
property prediction. I use a multiscale modeling approach to design technologies with low carbon
footprint by a) optimizing process and materials design and b) integration of renewable energy. As a
chemical engineer, I also have industrial experience in process design and operations. I have skill sets to
address diverse scientific problems requiring application of applied mathematics, statistical mechanical
analysis, numerical methods and high throughput computation.
EDUCATION
Ph.D., Chemical Eng. 2011-2014, University of Virginia, Charlottesville, VA, USA
M.S., Chemical Eng. 2008-2011, University of Virginia, Charlottesville, VA, USA
B.Tech., Chemical Eng. 2002-2006, Indian Institute of Technology (B.H.U) Varanasi, UP, India
EXPERIENCE
INDUSTRIAL (4 yrs)
2014 - present

RTI International

Raleigh, NC, USA

Research Process Engineer (Energy Technology Division)

Projects:
o Design and optimize a solvent to extract water from high concentration brine solution. Workflow
included initial high throughput screening of over 1 million compounds followed by lead
development by building a pool of molecular descriptors and final optimization.
o Develop molecular models to design novel nanocomposites (silica, MOF and PEI based solid
sorbents) for post combustion CO2 capture. CO2 adsorption was maximized by tuning number of
reaction sites while maintaining constant sorbent performance.
o Design dendrimers based sorbent for post combustion carbon capture. Initial phase study of the
aggregation behavior of dendrimers was done to estimate molecular accessibility for chemisorption.
o Develop molecular model for understanding the mechanism of CO2 capture in non-aqueous amine
based solvents. The enthalpic contributions of intermediate reaction steps were estimated to study
their effect on overall energy efficiency of the process.
o Develop, validate and optimize a process model for Rectisol for a large, first of a kind technoeconomic comparison of syngas purification process technologies especially Rectisol vs. RTI WDP
+ BASF activated amine.
o Develop multiphase, reduced order and full order fluidized bed reactor model for RTIs warm gas
desulfurization process and enhance modeling and data analysis capabilities in the demonstration
plant at Tampa Florida
o Thermodynamic package evaluation and calibration for process simulation
o Create a platform to harness satellite data (GIS data on solar irradiance, wind power density etc.) and
feed it to techno-economic models to find an optimal renewable energy solution at a given location
in Africa.
2007 - 2008

Lummus Technology (CB&I)

Gurgaon , HR, India

Process Design Engineer

Responsibilities:
o Line sizing and process circuit analysis
o Column and tray design/ hydraulics, reactor internals, heat exchangers, vapor liquid/ liquid liquid
separator design and simulation, rating PSVs
o Preparing & editing PIDs, PFDs, simulation databases, Interlocks, Sequence & permissive diagrams
o Exposure to Technology Domains:
Fluid Catalytic Cracking (Shell Montreal Model)

 Hydrotreating and Hydrocracking (Cheveron Lummus Global model)

Naphtha Cracking (Lummus Ethylene Technology)
LPG & Gasoline Merox (UOP model)
EthylBenzene and Styrene Monomer(UOP smart one and Lummus Classical model)
Trainings attended:
Project phases, management and execution. ( Lummus Learning Centre)
Pro II simulation and Distillation control strategies.( Lummus Simulation Group India)
2006 - 2007

Bharat Petroleum Corporation Limited

Mumbai , MH, India

Operations Officer for Catalytic Cracking Unit (C.C.U)

Responsibilities:
o Process control, troubleshooting, debottlenecking and optimization of units performance.
o Refinery fuel gas, wax tanks and flare management.
o Hands on experience of start ups and shutdowns.
Emergency experience (fractionator major fire) CCU shutdown Sep `06 commissioning
Nov `06.
CCU shutdown due to leak in reactor cyclones March 2007.
o Information integration and strategic management.
o Safety program execution OHSAS (training, documentation, inspections, corrective actions).
o Assisting in day-to-day plant operations and distribution activities, inspections, equipment (Pumps,
Heat Exchangers, Merox units) commissioning and change over, QA testing.
Trainings attended :
Catalytic cracking technologies for refiners by Petroleum processing consultancy centre
Dehradun.
In plant trainings on:
Power Distribution networks in the refinery.
UPS and emergency power supply systems in refinery.
Functioning and relationship of various application softwares running in the industry.
June-July `04

Modinagar Paper Mills Limited

Modinagar, UP, India

Summer Intern
Studied implementation of:
o Energy management review via retrofitting (introduction of variable speed drives, higher capacity and
energy efficient compressor), pinch analysis and audit exercise.
June-July `03

Linkchem

Ghaziabad, UP, India

Summer Intern
Studied the techno economic feasibility of a bagasse based power plant.
RESEARCH (5 yrs)
2008 - 2013

University of Virginia

Charlottesville, VA, USA

Graduate Research Assistant

Projects:
o Error quantification of free energy methods (TI, EXP, BAR, MBAR etc.) based on the statistical
accuracy, precision and reliability checks on free energy estimate and the corresponding uncertainty
estimate.
o Accelerate multidimensional optimization of nonbonded interaction simulation parameters using reweighting techniques by a factor of 800.
o Develop an algorithm for calculating free energy differences between geometrically different
molecules which have no overlap in configuration space.

o Efficiently explore a large, multidimensional force filed parameter space for identifying all possible 3
and 4 site water models.
o Develop force field parameterization technique to fit parameters to mixture properties to improve
accuracy of simulated thermodynamic properties at finite concentrations.
TEACHING (10 months)
Spring 2010 and Spring 2011
Teaching Assistant ,
Responsibilities:

University of Virginia

Charlottesville, VA, USA

o Mentor simulation lab, help students in coding, clear their conceptual doubts, lecture and

grade for Modelling and Simulations in Chemical Engineering course in Dept. of Chemical
Engineering, University of Virginia.

COMPUTER LITERACY
Programming languages
Molecular dynamics simulators
Ab-initio simulators
Reaxff simulators
Fluid dynamics simulators
Chemical process design suites
General software
High performance computing
HPC cluster environments
Materials design environments

C,C++, Perl, Python, Fortran, Shell Scripting

GROMACS, AMBER, DESMOND
Quantum Espresso, MOPAC, Gaussian
SCM-ReaxFF, LAMMPS
MFIX, OpenFOAM
ASPEN, ICARUS, HYSYS and PRO II
MATLAB, MS Office, LaTeX
Parallel Python, OpenMP, CUDA C,
PBS, SGE
Materials Studio, Scienomics

SPECIALIZATIONS:
o Molecular design, simulation and classical force field parameterization.
o Statistical thermodynamics.
o Numerical methods and optimization algorithms.
o Very large scale thermo-physical property prediction from molecular simulations.
CURRENT RESEARCH INTERESTS:
o Development of algorithms for very high throughput estimation of thermo-physical properties using
molecular simulations.
o Application of our newly developed algorithms to accelerate atomistic force field parameterization
based on pure fluid and binary mixture properties.
o Molecular design of surfaces for applications in sensors, thermal and mass transport and separation
operations.
o Multiscale modeling involving molecular design, process design, control and optimization.
PUBLICATIONS AND PROJECTS :

o H. Paliwal and M. R. Shirts, A benchmark test set for alchemical free energy transformations and its

use to quantify error in common free energy methods, Journal of Chemical Theory and Computation,
7 (12), 4115 4134 (2011)
o H. Paliwal and M. R. Shirts, Multistate reweighting and configuration mapping together accelerate
the efficiency of thermodynamic calculations as a function of molecular geometry by orders of
magnitude, Journal of Chemical Physics, 138 (15), 154108 (2013)
o H. Paliwal and M. R. Shirts, Using multistate reweighting to rapidly and efficiently explore molecular
simulation parameter space for non bonded interactions, Journal of Chemical Theory and
Computation, 9 (11), 47004717, (2013)
.
TALKS/POSTERS

o RTI Innovation showcase 2015, Poster: Computational Materials Design: Tools for efficient and
greener materials discovery.

o AICHE 2013 annual meeting, Talk: Accelerating screening of force field parameter spaces by orders
of magnitude using reweighting and configuration space mapping algorithms.

o AICHE 2012 annual meeting, Talk: Using multistate reweighting to rapidly explore molecular

parameter space.
o AICHE 2012 annual meeting, Poster: Efficient thermodynamic property computation using molecular
simulation over thousands and millions of thermodynamic states.
o ACS 2011 national meeting and AICHE 2011 annual meeting, Poster: A benchmark test set for free
energy methods and its use to test free energy estimators and dependence on molecular simulation
parameters.
PATENTS:

o Systems and methods for water gas shift with reduced steam consumption. Inventors: Brian S. Turk,
Vijay Gupta, David L. Denton, Raghubir P. Gupta, Himanshu Paliwal. (Filed October, 2015)

o Novel integrated acid gas cleaning process. Inventors: Vijay Gupta, Brian S. Turk, Himanshu Paliwal,
David L. Denton, Raghubir P. Gupta. (Filed October, 2014)

AWARDS AND ACHIEVEMENTS :

o RTI Discovery-Science-Technology 2014 Annual Award in recognition of exemplary performance.
o Received M&M Scholarship for four years (2002-2006) during the B-Tech course at IIT BHU.
o Initiated an awareness program for solid waste management in the IIT BHU campus in collaboration
with University of Stuttgart Germany
REFERENCES :

Prof. Michael R. Shirts

Associate Professor
Dept of Chemical and
Biological Engineering,
596 University of Colorado,
Boulder CO 80309 USA.
michael.shirts@colorado.edu
001- 303- 735-7860

Prof. Leonid Zhigilei

Professor
Dept. of Material Science and
Engineering
University of Virginia
Virginia, USA
lz2n@virginia.edu
001-434-243-3582

Prof. M. Ali Haider

Assistant Professor
Dept. of Chemical Engineering
Indian Institute of Technology,
Delhi, India
haider@chemical.iitd.ac.in
+91 11 2659 1016