First – order orthotropic shear deformation equations
for the nonlinear elastic bending response of rectangular
plates are introduced. Their solution using a computer
program based on finite differences implementation of the
Dynamic Relaxation (DR) method is outlined. The
convergence and accuracy of the DR solutions for elastic
large deflection response of isotropic, orthotropic, and
laminated plates are established by comparison with various
exact and approximate solutions. The present Dynamic
Relaxation method (DR) coupled with finite differences
method shows a fairly good agreement with other analytical
and numerical methods used in the verification scheme.
It was found that: The convergence and accuracy of the
DR solution is dependent on several factors including
boundary conditions, mesh size and type, fictitious densities,
damping coefficients, time increment and applied load. Also,
the DR large deflection program using uniform finite
differences meshes can be employed in the analysis of
different thicknesses for isotropic, orthotropic or laminated
plates under uniform loads. All the comparison results for
simply supported (SS5) edge conditions showed that
deflection is almost dependent on the direction of the applied
load or the arrangement of the layers
The convergence and accuracy of the Dynamic
Relaxation (DR) solutions for elastic large deflection
response of isotropic, orthotropic, and laminated plates
are established by comparison with various exact and
approximate solutions. The present Dynamic
Relaxation method (DR) coupled with finite differences
method shows a fairly good agreement with other
analytical and numerical methods used in the verification
scheme.
It was found that: The convergence and accuracy of the
DR solution is dependent on several factors including
boundary conditions, mesh size and type, fictitious
densities, damping coefficients, time increment and
applied load. Also, the DR large deflection program
using uniform finite differences meshes can be
employed in the analysis of different thicknesses for
isotropic, orthotropic or laminated plates under uniform
loads. All the comparison results for simply supported
(SS4) edge conditions showed that deflection is almost
dependent on the direction of the applied load or the
arrangement of the layers.
Slip Flow Regimes and Induced Fluid Structure in Nanoscale Polymer FilmsNikolai Priezjev
During the last twenty years, there has been enormous interest in understanding transport phenomena in micro and nanofluidic systems and, in particular, in accurate prediction of fluid flows
with slip boundary conditions at liquid-solid interfaces. In this presentation, we discuss recent results obtained from molecular dynamics simulations of fluids that consist of monomers or linear polymer chains confined by crystalline surfaces. The effects of shear rate and wall lattice orientation on the slip behavior are studied for a number of material parameters of the interface, such as fluid and wall densities, wall-fluid interaction energy, polymer chain length, and wall lattice type. A detailed analysis of the substrate-induced fluid structure and interfacial diffusion of fluid molecules is performed to identify slip flow regimes at low and high shear rates.
First – order orthotropic shear deformation equations
for the nonlinear elastic bending response of rectangular
plates are introduced. Their solution using a computer
program based on finite differences implementation of the
Dynamic Relaxation (DR) method is outlined. The
convergence and accuracy of the DR solutions for elastic
large deflection response of isotropic, orthotropic, and
laminated plates are established by comparison with various
exact and approximate solutions. The present Dynamic
Relaxation method (DR) coupled with finite differences
method shows a fairly good agreement with other analytical
and numerical methods used in the verification scheme.
It was found that: The convergence and accuracy of the
DR solution is dependent on several factors including
boundary conditions, mesh size and type, fictitious densities,
damping coefficients, time increment and applied load. Also,
the DR large deflection program using uniform finite
differences meshes can be employed in the analysis of
different thicknesses for isotropic, orthotropic or laminated
plates under uniform loads. All the comparison results for
simply supported (SS5) edge conditions showed that
deflection is almost dependent on the direction of the applied
load or the arrangement of the layers
The convergence and accuracy of the Dynamic
Relaxation (DR) solutions for elastic large deflection
response of isotropic, orthotropic, and laminated plates
are established by comparison with various exact and
approximate solutions. The present Dynamic
Relaxation method (DR) coupled with finite differences
method shows a fairly good agreement with other
analytical and numerical methods used in the verification
scheme.
It was found that: The convergence and accuracy of the
DR solution is dependent on several factors including
boundary conditions, mesh size and type, fictitious
densities, damping coefficients, time increment and
applied load. Also, the DR large deflection program
using uniform finite differences meshes can be
employed in the analysis of different thicknesses for
isotropic, orthotropic or laminated plates under uniform
loads. All the comparison results for simply supported
(SS4) edge conditions showed that deflection is almost
dependent on the direction of the applied load or the
arrangement of the layers.
Slip Flow Regimes and Induced Fluid Structure in Nanoscale Polymer FilmsNikolai Priezjev
During the last twenty years, there has been enormous interest in understanding transport phenomena in micro and nanofluidic systems and, in particular, in accurate prediction of fluid flows
with slip boundary conditions at liquid-solid interfaces. In this presentation, we discuss recent results obtained from molecular dynamics simulations of fluids that consist of monomers or linear polymer chains confined by crystalline surfaces. The effects of shear rate and wall lattice orientation on the slip behavior are studied for a number of material parameters of the interface, such as fluid and wall densities, wall-fluid interaction energy, polymer chain length, and wall lattice type. A detailed analysis of the substrate-induced fluid structure and interfacial diffusion of fluid molecules is performed to identify slip flow regimes at low and high shear rates.
Apart from TDMA, there are other iterative methods for solving the
system of equations which are faster. Unlike TDMA, which solves
the problem line by line, these iterative methods solves all
equations simultaneously. As a result these methods are faster than
TDMA. Some of the fast iterative methods are
1) SIP (strongly implicit procedure)
2) MSIP (modified SIP)
3) CG (Conjugate gradient method)
4) BiCGSTAB (bi-conjugate gradient stabilized method)
CG method is used for solving linear systems of equations which
have a symmetric coefficient matrix. All other methods mentioned
above are used for systems of equations involving non-symmetric
coefficient matrices.
Numerical and analytical studies of single and multiphase starting jets and p...Ruo-Qian (Roger) Wang
Multiphase starting jets and plumes are widely observed in nature and engineering systems. An environmental engineering example is open-water disposal of sediments. The present study numerically simulates such starting jets/plumes using Large Eddy Simulations. The numerical scheme is first validated for single phase plumes, and the relationship between buoyancy and penetration rate is revealed. Then, the trailing stem behind the main cloud is identified, and the the formation number (critical ratio U[delta]t/D, where U, D and [delta]t are discharge velocity, diameter and duration) that determines its presence is determined as a function of plume buoyancy. A unified relationship for starting plumes is developed to describe behaviors from negative to positive buoyancy. In multiphase simulations, two-phase phenomena are clarified including phase separation and the effect of particle release conditions. The most popular similarity law to scale up from the lab to the field (Cloud number scaling) is validated by a series of simulations. Finally, an example of sediment disposal in the field is given based on the present study. In related theoretical analysis, an analytical model on the vortex ring is developed and found to agree well with the direct numerical simulation results.
Molecular Dynamics Simulations of Oscillatory Couette Flows with Slip Boundar...Nikolai Priezjev
The effect of interfacial slip on steady-state and time-periodic flows of monatomic liquids is investigated using non-equilibrium molecular dynamics simulations. The fluid phase is confined between atomically smooth rigid walls, and the fluid flows are induced by moving one of the walls. In steady shear flows, the slip length increases almost linearly with shear rate. We found that the velocity profiles in oscillatory flows are well described by the Stokes flow solution with the slip length that depends on
the local shear rate. Interestingly, the rate dependence of the slip length obtained in steady shear flows is recovered when the slip length in oscillatory flows is plotted as a function of the local shear rate magnitude. For both types of flows, the friction coefficient at the liquid–solid interface correlates well with the structure of the first fluid layer near the solid wall.
DISPERSION OF AEROSOLS IN ATMOSPHERIC FLUID FLOWijscmcj
A mathematical model is presented in this paper to study the dispersion of aerosols with and
without chemical reaction in the presence of electric and magnetic field. The Taylor dispersion
coefficient is determined and are numerically computed for different values of reaction rate,
electric and Hartmann numbers. The results are depicted graphically and conclusions are drawn
in the final section.
Effect of chain stiffness on interfacial slip in nanoscale polymer films: A m...Nikolai Priezjev
The results obtained from molecular dynamics simulations of the friction at an interface between polymer melts and weakly attractive crystalline surfaces are reported. We consider a coarse-grained bead-spring model of linear chains with adjustable intrinsic stiffness. The structure and relaxation
dynamics of polymer chains near interfaces are quantified by the radius of gyration and decay of the time autocorrelation function of the first normal mode. We found that the friction coefficient at small slip velocities exhibits a distinct maximum which appears due to shear-induced alignment of semiflexible
chain segments in contact with solid walls. At large slip velocities, the friction coefficient is independent of the chain stiffness. The data for the friction coefficient and shear viscosity are used to elucidate main trends in the nonlinear shear rate dependence of the slip length. The influence of chain stiffness on the relationship between the friction coefficient and the structure factor in the first fluid layer is discussed.
Particle and field based methods for complex fluids and soft materialsAmit Bhattacharjee
Presentation about various problems solved at space and time in our beautiful planet at IISER Mohali. Discusses on problems on atomistic to mesoscopic to macroscopic domain, so as time ranging from femto-pico-micro-mili to seconds.
Dynamical heterogeneity and structural relaxation in periodically deformed po...Nikolai Priezjev
The dynamics of structural relaxation in a model polymer glass subject to spatially-homogeneous, time-periodic shear deformation is investigated using molecular dynamics simulations. We consider a coarse-grained bead-spring model of short polymer chains below the glass transition temperature. It is found that at small strain amplitudes, the segmental dynamics is nearly reversible over about 10,000 cycles, while at strain amplitudes above a few percent, polymer chains become fully relaxed after a hundred cycles. At the critical strain amplitude, the transition from slow to fast relaxation dynamics is associated with the largest number of dynamically correlated monomers as indicated by the peak value of the dynamical susceptibility. The analysis of individual monomer trajectories indicated that mobile monomers tend to assist their neighbors to become mobile and aggregate into relatively compact transient clusters.
Aerodynamic and Acoustic Parameters of a Coandã Flow – a Numerical Investigationdrboon
Coandã flows have been the study of aircraft designers primarily for the prospect of achieving higher lift coefficient wings. Recently the environmental problem of noise pollution attracted further interest on the matter. The approach used is numerical; the computations were made using a large eddy simulation (LES) technique coupled with a Ffowcs-Williams-Hawkings (FWH) acoustic analysis. The spectrum of the flow was measured at three locations in the vicinity of the ramp showing that the low frequency region is dominant. The findings may be used as reference for the development of quiet aircraft that use super-circulation, as it is the case with the Upper Surface Blown (USB) configurations.
My research at Boston University (May 2013)
1. Thesis: Viscoelastic testing and modeling of PDMS micropillars for cellular force measurement
2. Side Projects
1) Conducting polymer actuators
2) PDMS and conducting polymer nanowire composites
3) Silicon oxycarbide thin films
4) Tribological study of DLC coatings
IJRET : International Journal of Research in Engineering and Technology is an international peer reviewed, online journal published by eSAT Publishing House for the enhancement of research in various disciplines of Engineering and Technology. The aim and scope of the journal is to provide an academic medium and an important reference for the advancement and dissemination of research results that support high-level learning, teaching and research in the fields of Engineering and Technology. We bring together Scientists, Academician, Field Engineers, Scholars and Students of related fields of Engineering and Technology
APS D63.00002 Tight Binding Simulation of Finite Temperature Electronic Struc...DavidAbramovitch1
Abstract: D63.00002 : Improved Accuracy Tight Binding Model for Finite Temperature Electronic Structure Dynamics in Methyl Ammonium Lead Iodide (MAPbI3)
Presenter:
David Abramovitch
(Department of Physics, University of California, Berkeley)
Authors:
David Abramovitch
(Department of Physics, University of California, Berkeley)
Liang Tan
(Molecular Foundry, Lawrence Berkeley National Lab)
Halide perovskites are promising photovoltaic and optoelectronic materials. However, computing electronic properties and dynamics at finite temperature is challenging due to nonlinear lattice dynamics and prohibitive computational costs for ab initio methods. Tight binding models decrease computational costs, but current models lack the ability to accurately model instantaneous atom displacement and reduced symmetry at finite temperature. We present a parameterized tight binding model for MAPbI3 capable of predicting instantaneous electronic structures for large systems based on atomic positions extracted from classical molecular dynamics. Our tight binding Hamiltonian predicts instantaneous atomic orbital onsite energies and hopping parameters accurate to 0.1 to 0.01 eV compared to DFT across the orthorhombic, tetragonal, and cubic phases, including effects of temperature, reduced symmetry, and spin orbit coupling. This model allows for efficient calculation of instantaneous and dynamical electronic structure at the length and time scales required to address coupled electronic and ionic dynamics, as required for predicting temperature dependence of carrier mass, band structure, free carrier scattering, and polaron transport and recombination.
Apart from TDMA, there are other iterative methods for solving the
system of equations which are faster. Unlike TDMA, which solves
the problem line by line, these iterative methods solves all
equations simultaneously. As a result these methods are faster than
TDMA. Some of the fast iterative methods are
1) SIP (strongly implicit procedure)
2) MSIP (modified SIP)
3) CG (Conjugate gradient method)
4) BiCGSTAB (bi-conjugate gradient stabilized method)
CG method is used for solving linear systems of equations which
have a symmetric coefficient matrix. All other methods mentioned
above are used for systems of equations involving non-symmetric
coefficient matrices.
Numerical and analytical studies of single and multiphase starting jets and p...Ruo-Qian (Roger) Wang
Multiphase starting jets and plumes are widely observed in nature and engineering systems. An environmental engineering example is open-water disposal of sediments. The present study numerically simulates such starting jets/plumes using Large Eddy Simulations. The numerical scheme is first validated for single phase plumes, and the relationship between buoyancy and penetration rate is revealed. Then, the trailing stem behind the main cloud is identified, and the the formation number (critical ratio U[delta]t/D, where U, D and [delta]t are discharge velocity, diameter and duration) that determines its presence is determined as a function of plume buoyancy. A unified relationship for starting plumes is developed to describe behaviors from negative to positive buoyancy. In multiphase simulations, two-phase phenomena are clarified including phase separation and the effect of particle release conditions. The most popular similarity law to scale up from the lab to the field (Cloud number scaling) is validated by a series of simulations. Finally, an example of sediment disposal in the field is given based on the present study. In related theoretical analysis, an analytical model on the vortex ring is developed and found to agree well with the direct numerical simulation results.
Molecular Dynamics Simulations of Oscillatory Couette Flows with Slip Boundar...Nikolai Priezjev
The effect of interfacial slip on steady-state and time-periodic flows of monatomic liquids is investigated using non-equilibrium molecular dynamics simulations. The fluid phase is confined between atomically smooth rigid walls, and the fluid flows are induced by moving one of the walls. In steady shear flows, the slip length increases almost linearly with shear rate. We found that the velocity profiles in oscillatory flows are well described by the Stokes flow solution with the slip length that depends on
the local shear rate. Interestingly, the rate dependence of the slip length obtained in steady shear flows is recovered when the slip length in oscillatory flows is plotted as a function of the local shear rate magnitude. For both types of flows, the friction coefficient at the liquid–solid interface correlates well with the structure of the first fluid layer near the solid wall.
DISPERSION OF AEROSOLS IN ATMOSPHERIC FLUID FLOWijscmcj
A mathematical model is presented in this paper to study the dispersion of aerosols with and
without chemical reaction in the presence of electric and magnetic field. The Taylor dispersion
coefficient is determined and are numerically computed for different values of reaction rate,
electric and Hartmann numbers. The results are depicted graphically and conclusions are drawn
in the final section.
Effect of chain stiffness on interfacial slip in nanoscale polymer films: A m...Nikolai Priezjev
The results obtained from molecular dynamics simulations of the friction at an interface between polymer melts and weakly attractive crystalline surfaces are reported. We consider a coarse-grained bead-spring model of linear chains with adjustable intrinsic stiffness. The structure and relaxation
dynamics of polymer chains near interfaces are quantified by the radius of gyration and decay of the time autocorrelation function of the first normal mode. We found that the friction coefficient at small slip velocities exhibits a distinct maximum which appears due to shear-induced alignment of semiflexible
chain segments in contact with solid walls. At large slip velocities, the friction coefficient is independent of the chain stiffness. The data for the friction coefficient and shear viscosity are used to elucidate main trends in the nonlinear shear rate dependence of the slip length. The influence of chain stiffness on the relationship between the friction coefficient and the structure factor in the first fluid layer is discussed.
Particle and field based methods for complex fluids and soft materialsAmit Bhattacharjee
Presentation about various problems solved at space and time in our beautiful planet at IISER Mohali. Discusses on problems on atomistic to mesoscopic to macroscopic domain, so as time ranging from femto-pico-micro-mili to seconds.
Dynamical heterogeneity and structural relaxation in periodically deformed po...Nikolai Priezjev
The dynamics of structural relaxation in a model polymer glass subject to spatially-homogeneous, time-periodic shear deformation is investigated using molecular dynamics simulations. We consider a coarse-grained bead-spring model of short polymer chains below the glass transition temperature. It is found that at small strain amplitudes, the segmental dynamics is nearly reversible over about 10,000 cycles, while at strain amplitudes above a few percent, polymer chains become fully relaxed after a hundred cycles. At the critical strain amplitude, the transition from slow to fast relaxation dynamics is associated with the largest number of dynamically correlated monomers as indicated by the peak value of the dynamical susceptibility. The analysis of individual monomer trajectories indicated that mobile monomers tend to assist their neighbors to become mobile and aggregate into relatively compact transient clusters.
Aerodynamic and Acoustic Parameters of a Coandã Flow – a Numerical Investigationdrboon
Coandã flows have been the study of aircraft designers primarily for the prospect of achieving higher lift coefficient wings. Recently the environmental problem of noise pollution attracted further interest on the matter. The approach used is numerical; the computations were made using a large eddy simulation (LES) technique coupled with a Ffowcs-Williams-Hawkings (FWH) acoustic analysis. The spectrum of the flow was measured at three locations in the vicinity of the ramp showing that the low frequency region is dominant. The findings may be used as reference for the development of quiet aircraft that use super-circulation, as it is the case with the Upper Surface Blown (USB) configurations.
My research at Boston University (May 2013)
1. Thesis: Viscoelastic testing and modeling of PDMS micropillars for cellular force measurement
2. Side Projects
1) Conducting polymer actuators
2) PDMS and conducting polymer nanowire composites
3) Silicon oxycarbide thin films
4) Tribological study of DLC coatings
IJRET : International Journal of Research in Engineering and Technology is an international peer reviewed, online journal published by eSAT Publishing House for the enhancement of research in various disciplines of Engineering and Technology. The aim and scope of the journal is to provide an academic medium and an important reference for the advancement and dissemination of research results that support high-level learning, teaching and research in the fields of Engineering and Technology. We bring together Scientists, Academician, Field Engineers, Scholars and Students of related fields of Engineering and Technology
APS D63.00002 Tight Binding Simulation of Finite Temperature Electronic Struc...DavidAbramovitch1
Abstract: D63.00002 : Improved Accuracy Tight Binding Model for Finite Temperature Electronic Structure Dynamics in Methyl Ammonium Lead Iodide (MAPbI3)
Presenter:
David Abramovitch
(Department of Physics, University of California, Berkeley)
Authors:
David Abramovitch
(Department of Physics, University of California, Berkeley)
Liang Tan
(Molecular Foundry, Lawrence Berkeley National Lab)
Halide perovskites are promising photovoltaic and optoelectronic materials. However, computing electronic properties and dynamics at finite temperature is challenging due to nonlinear lattice dynamics and prohibitive computational costs for ab initio methods. Tight binding models decrease computational costs, but current models lack the ability to accurately model instantaneous atom displacement and reduced symmetry at finite temperature. We present a parameterized tight binding model for MAPbI3 capable of predicting instantaneous electronic structures for large systems based on atomic positions extracted from classical molecular dynamics. Our tight binding Hamiltonian predicts instantaneous atomic orbital onsite energies and hopping parameters accurate to 0.1 to 0.01 eV compared to DFT across the orthorhombic, tetragonal, and cubic phases, including effects of temperature, reduced symmetry, and spin orbit coupling. This model allows for efficient calculation of instantaneous and dynamical electronic structure at the length and time scales required to address coupled electronic and ionic dynamics, as required for predicting temperature dependence of carrier mass, band structure, free carrier scattering, and polaron transport and recombination.
1. 14
16
18
20
22
24
26
28
30
0 1 2 3 4 5
Time (s)
Inter-particle Separation and Velocity of Approach
tmax
Data Analysis
10
20
30
40
50
0.1 1 10
y = 24.2 + 7.45log(x) R2
= 0.994
log(tmax
-t)
Self-Assembly of Hollow Cylinders at the Water-Air Interface
Laura Ostar (Undergraduate Research Fellow)
Advisor: Dr. Shahab Shojaei-Zadeh
Complex Fluids and Soft Matter Laboratory
Mechanical and Aerospace Engineering – Rutgers, The State University of New Jersey
The distance between the centers of the cylinders follows
a power law over time, where tmax is the time at contact
and 0<α<1.
For the experiments performed, the exponent α was found
to be 0.2, in agreement with the range proposed in other
experiments. [2]
)( max ttr
1. Cylinders are released simultaneously at the flat DI water/air interface formed in a large container.
2. Interface deformation is recorded using a grid at the bottom of the container and side images.
3. The inter-particle interaction is captured using a CCD camera looking down at the setup.
4. Using image processing techniques, the video is disassembled into frames and the position data of
each cylinder is extracted.
5. From this data, the distance between the centroids and the velocity of approach is calculated.
Hollow Cylinder
Length (L) = 25mm
Radius (R) = 5mm
Wall thickness = 0.3mm
Contact Angle = 80o
(a) (b) (c)
Experimental Procedure
Calculating the Pair Potential
1. The equation governing the motion of the object of
mass m is[1]:
2. This scale is enough to neglect thermal forces and
inertial terms. Therefore, the interaction force can
be calculated from the drag force.
3. The viscous drag force is calculated from
Fdrag = - η cd v, where η is the viscosity of water
(1 mPa.s), cd is the drag coefficient of a cylinder
(1.38)[3] and v is the instantaneous velocity of the
particle, as shown in the plot above.
4. Knowing the interaction forces, the pair potential
can be calculated as follows:
thermalterindrag FFFam
r
r
ddragnteri
contact
vdrcUU
nteridrag FF
-14
-12
-10
-8
-6
-4
-2
0
12 14 16 18 20 22 24 26 28
r (mm)
Results and Discussion
Background and Motivation
Front View
deformed interface
1 cm Side View
deformed interface
Top View
[1]Rezventalab, H., Shojaei-Zadeh, S. (2013). Soft Matter, 9: 3640-3650.
[2]Loudet, J. C., Alsayed, A. M., Zhang, J., Yodh, A. G. (2005). Physical review letters, 94(1), 018301.
[3]Ye, T., Mittal, R., Udaykumar, H., Shyy, W. (1999). Journal of Computational Physics, 156(2).
References
Conclusions
Hollow cylinders deform the interface which induces capillary attractions between the pair.
Side-by-side alignment seems to be energetically favorable over tip-to-tip alignment.
The center-to-center distance between the approaching cylinders follows a power-law, with an
exponent of α = 0.2.
The measured pair-potential and calculated capillary energy both confirm the attraction between the
two cylinders.
Objects can deform liquid/fluid interfaces due to shape, gravity, surface roughness, electrical
charges, and surface chemistry.[1]
Capillary-induced interactions take place when two neighboring objects with deformed interfaces
interact (to minimize the interfacial energy.)
Such interactions result in specific arrangement leading to self-assembly of such objects.
We would like to explore interface deformation and resulting capillary-induced interactions
between a pair of hollow cylinders.
Such knowledge enables the bottom-up fabrication of 1D (chains) and 2D (membranes) useful for a
range of advanced applications.