Senthil Kumar V Research Overview

B Tech
Chem Engg
AC Tech - Anna U
1992-1996
M Tech
Chem Engg
IIT - Madras
1996-1998
Chemical Reaction Network
Theory

Graph theoretic method to
detect multiple steady states
and oscillations
Process calculations
National Org Chem Ind Ltd
1998-1999
Engineer Technical Services
Trouble shooting of HDPE
plant ZN catalyst based
slurry reactors

Operation Research Cell
Optimizing product portfolio
Process development
BARC
1999-2000
Scientific Officer - C
Separation of Uranium from
phosphatic ores through
multi-stage liquid extraction

Spreadsheet tool
development
1
PhD
Chem Engg
IISc
2000-2005
Statistical geometric analysis
of hard-disk and hard-sphere
microstructures

Molecular simulations for
rapid granular flows

Voronoi characterization of
micro-structures
Energy Storage & Thermal Modeling
General Motors R&D
2005-2012,
Senior Researcher
Fuel cell vehicle - Hydrogen storage
- HSE CoE of US DoE 2008 - 2011

Lithium battery
- Nonlinear equivalent circuit model

Lithium battery Physics based
Reduced Order Model

Photo-thermal Nano-composites
Desalination & Battery Modeling
Samsung Adv Inst Tech - India
2012-Current,
Principal Engineer
Battery Management System
Physics based
Reduced Order Models

Nano-filtration membranes for
sea water desalination
Patents: 5 & Publications: 12 (+3)
Conference Proceedings: 9
This presentation does not contain any confidential or proprietary information
Thermodynamics
Statistical Geometry:
Voronoi Tessellation
Molecular Dynamics
& MC Simulations
Statistical
Mechanics
Basic Sciences
Fluid Mechanics Heat Transfer
Mass Transfer
Reaction
Engineering
Basic Engineering
Hydrogen Storage,
Li Battery, Desal
Process Design &
Technology
Evaluation
ROMs for
Process control
Applied Math,
Finite Elements
Applied Engineering
PhD
BTech, MTech Industrial R&D
2
Multi-scale & Multi-physics Research Experience
3
Voronoi tessellation of hard disk configurations
As packing fraction increases Voronoi tessellation becomes regular.

Voronoi tessellation is a geometric framework which can describe disorder to order seamlessly.

It offers exact definitions of local volume and geometric neighbors.

Can we derive statistical measures using Voronoi tessellation which can describe structure and
property of materials at different states of aggregation or disorder?
4
Cell volume distribution & Configurational entropy
J Chemical Physics 2005; 123: 114501
5
Computation of hard disk / hard sphere excess entropy
6
Voronoi Neighbor Statistics
A topological instability has a thermodynamic connection!
J Chemical Physics 2005; 123: 074502
Vertex A formed by intersection of 3 planes stable
Vertex B formed by intersection of 4 planes unstable
Small perturbations Vertex B breaks down to form a tiny
quadrilateral face Topological instability.
Perturbed FCC lattice has 14 neighbors instead of 12 (for
rhombic dodecahedron)
7
Sheared Voronoi Neighbor Statistics
Higher inelasticity (lower coefficient of
restitution) disorder to order transition
occurs at a higher volume fraction.
Ordered layers sliding past each other offer
lesser resistance to flow than a disordered
structure.
Velocity dependent coefficient of restitution
and shear amorphization lead to a non-
hydrodynamic pathway to shear thickening.
Physical Review E 2006; 73: 051305
8
Bond-orientational analysis of sheared structures
J Chemical Physics 2006; 124: 204508
Sheared granular flows showed high degree of
crystallinity, but has only about 40% FCC structures.
Further investigation showed that sheared
structures are a mixture of FCC, HCP and BCT
structures.
Flow analogues of martensitic transformations,
occurring in rapidly quenched metals.
Li Battery: Detailed Model & Its Reduction
e
-
e
-
Separator
Lithium Metal
Oxide
Graphite
-
+
LiC
6
x Li
+
+Li
1-x
C
6
+x e
-
x Li
+
+ LiMO
2
+x e
-
Li
1+x
MO
2


Li
+
Discharge of a Lithium Metal Oxide cell
Current
Loss of electrons Oxidation Anode Gain of electrons Reduction Cathode
Load
9
Solid
Electrolyte Electrolyte
Solid
Electrolyte
5 phases in 3 regions (n, s & p)
Isothermal 1D model:
Mass and Charge balances for each phase.
5 phases x 2 balances =10 PDEs
The detailed electrochemical model is difficult to
use for packs, on-board control , calendar / cycle
life predictions, detailed parameters estimation,
inclusion of complex degradation mechanisms etc.
Nonlinear
PDEs
Linear ODEs
Nonlinear algebraic
expressions
Approximations
Nonlinearity in a system is not
bothersome if it can be relegated to
algebraic evaluations.
Ideal Reduction
Model reduction achieved :
10 coupled PDEs to 5 linear ODEs.
10
Li Battery: Model reduction methodology & Voltage predictions
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in
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in
n
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in
n n
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in
n
n n n in
n
n n
n
in
n
n n n n
j l a t q
dt
dq
D
l
dt
dc
l
t q
D
l
t c t c
x l
D l
t q
t c t x c
t j t x j
l
q
x
c
D
x
j l a t q
dt
c d
l
l
q
x
c
D
x
j t a
x
c
D
x t
c
+
+
+
+ = +
+ =
+ =
~ ~
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.
|

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+ =
=
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|
c
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+
|
.
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c
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=
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1
3
3
2
,
, &
1
1
2
2
2
2
2
2
2
2
2
2 2
2 2
2
2
2 2
2 2
2
2
2
2
2 2
2
2
2
2
2
c
c
c
c
Nominal current pulse
Max % error ~ 0.2%
High current pulse
Max % error ~ 2%
ROM: J of Power Sources, 2013; 222: 426
Volume averaging reduces PDEs to ODEs.
But profile or gradient information is lost. It is
recovered using Profile based approximations,
in terms of relevant internal variables.
All approximations accurate on volume
averaging.
n s p
Hydrogen Storage: Hierarchical modeling approach
Refueling << Discharge << Dormancy << Venting
minutes << hours << days << weeks

Slower processes Fast process
11
0-D bed model
System model
Transport resistances
& Process design
Slow processes
Drive cycle response
& System integration
1-D bed model Refueling
2-D bed model
Flow maldistribution
& Tank design
Engineering
calculations
2-D pellet model
Optimum pellet
shape & size
MS Excel
Matlab
Simulink
Comsol
Comsol
Comsol
CGH
2

supply
LN
2
HX
T
i
= 80 K,
P
i
= 153 bar
350 bar
Expander
JT valve
T
f
= 68 K,
P
f
= 20 bar A
Engineering calculations Process design
US Patent: 2009/0107155, Granted
0-D model results: Dormancy, Venting & Discharge
12
Int J of Hydrogen Energy 2009; 34: 5466
5 kg 300 miles
0.5 kg 30 miles
T m,
h
Q

T m
f
,
o
m
f f
T m ,
A
System simulation results: FTP-75 drive cycle, 0.23 kW heating rate
The adsorbed phase
responds to the slowly
varying demand
The gas phase
responds to the
fluctuating demand
13
h
Q

Hot gas recirculation

Electrical heating
Int J of Hydrogen Energy 2012; 37: 2862
1D model results: Refueling & Optimal tank design
K 138
0
= T
K 80 =
f
T
14
Single axial flow bed Single radial flow bed 7-cartridge radial flow bed
Pa 9 . 455 = AP Pa 6 . 99 = AP
Pa 7 . 4 = AP
min. 24 . 4 Isobaric =
fill
t min. 27 . 4 Isobaric =
fill
t min. 46 . 4 Isobaric =
fill
t
Int J of Hydrogen Energy 2010; 35: 3598

.
2-D model results: Flow maldistribution & Pellet design
s
T
15
Int J of Hydrogen Energy 2011; 36: 15239
Under review in Int J of Hydrogen Energy, 2013
16
Nano-composites for Windshield Deicing
Incident beam
L
1
Composite
x
0
L
2
Ice
T
amb
T
amb
x = L
2
x = -L
1
To be submitted to Int J of Heat and Mass Transfer, 2013
3D simulation showed that, the heat source could be homogenized.
An analytical Fourier solution was derived for the bilayer system
with heat source in the composite layer.
Graphene based nano-composites,
with electrical heating
US Patent: 2011/0297661, Filed
17
Nano-filtration membrane design for Sea-water Desalination
Accepted in Desalination (Elsevier), April 2013
Na
+
Cl
-
-

-

Cl
-
Cl
-
Cl
-
Cl
- Na
+
Na
+
Na
+
Na
+
Na
+
Na
+
Na
+
Na
+
-

-

Donnan Steric Pore Model (DSPM) has Nernst-Planck equation for transport of charged species, along with electro-
neutrality, dielectric exclusion etc.

A Reduced Order Model (ROM) was derived using constant potential gradient approximation, leading to an algebraic
algorithm amenable for spreadsheet implementation, for rapid process evaluation.

With experimental data on reduced water flux at higher salinity, the mass transfer coefficient in the concentration
boundary layer can be back-calculated Concentration Polarization.

Using these mass transfer coefficients along with DSPM ROM, the experimental salt rejections were well described,
with membrane charge density and dielectric constant of ordered water within pores as the two model parameters.
18
Summary: Multi-scale Modeling Methodology & Applications
Mass Balance
Charge Balance
Momentum
Balance
Energy Balance
Ang. Momentum
Balance
Constitutive
relations
Thermo-physical
properties
Reaction kinetics
Ab initio, DFT
Molecular & MC
Simulations
Meso scale
methods
Process Development,
Technology Evaluation
Performance Modeling
Physics-based ROMs
for Process Control
Macro scale or Continuum
Model Equations
Model Applications Material Specifics
Atomistic &
Meso-scale Models
Experimental data for properties / kinetics estimation & model validation.
Applied math techniques for model solution methods.

Personal picks for potential future research
Meso scale: Voronoi based mesh-free methods,
Continuum scale: Spectral methods,
Model order reduction: Volume averaging & Profile based approximations.

Direct application of meso scale methods
when length / time scales are not too large.
19
Appendix 1: Voronoi Fluid Particle Dynamics Springel, He
http://www.mpa-garching.mpg.de/~volker/
http://arxiv.org/abs/1109.2218v1
1D Reimann
shock wave problem
Azimuthal velocity in
Gresho vortex test
http://arxiv.org/abs/1208.0351v1
20
Appendix 2: Voronoi tessellation in mesh free methods
Meshfree Particle Methods,
Li and Liu, Springer, 2004.
http://www.astro.rug.nl/~weygaert/tim1publication/jigsaw/pepespanol_jigsaw.vers2.pdf
Voronoi Fluid Particles Serrano, Espanol, Flekkoy, Coveney, et al.
J Stat Phys 121 (2005) 133 -147.