Mathematics of Materials and Macromolecules: Multiple Scales,
Disorder, and Singularities, September 2004 - June 2005
Abstracts:
IMA Workshop:
February 4-5, 2005
Photo Gallery

Natalia M. Alexandrov
(Systems Analysis and Concepts Directorate , NASA Langley Research Center) http://mdob.larc.nasa.gov/staff/natalia/Personal_info/personal.html
Mathematical perspectives on NASA applications
Materials:
Slides: pdf
NASA Spinoffs: http://www.sti.nasa.gov/tto/
NASA Tech Briefs: http://www.nasatech.com/
NASA is an unending source of spectacularly interesting problems for an applied
mathematician. Although it has traditionally been an "engineering shop," in
recent years the growing complexity of goals and the ever increasing computational
power clearly necessitate the development of sophisticated computational models
and rigorous numerical procedures, thus providing an opportunity for a closer
collaboration between NASA engineers, scientists and applied mathematicians.
I will give an overview of some interesting problems in modeling and design,
as well as some ideas of working for and with NASA.

Allison H.
Baker (Center for Applied Scientific Computing, Lawrence Livermore
National Laboratory)
Scalable conceptual interfaces in hypre
Poster: html
pdf
ps
ppt
The hypre software library provides high performance preconditioners
and solvers for massively parallel computers. For ease of use, hypre's conceptual
interfaces allow users to describe a problem in a natural way, such as in terms
of grids and stencils. In anticipation of machines with tens or hundreds of
thousands of processors, we recently re-examined these interfaces and made substantial
design changes to improve scalability. In this poster, we describe the challenges
we faced and present solutions.

Katherine
Bartley (Department of Mathematics, University of Nebraska-Lincoln)
Decoding algebraic geometric codes over rings
Many techniques of algebraic geometry have been applied to study
of linear codes over finite fields, beginning with the definition of algebraic
geometry codes by Goppa in 1977. In 1996 Walker defined algebraic geometric
codes over rings after it had been shown that certain nonlinear binary codes
are nonlinear projections of liner codes over Z/4.
Many algorithms have been developed for the efficient decoding
of algebraic-geometric codes over fields. We will show that we can modify the
'Basic Algorithm' to decode algebraic geometric codes over rings with respect
to the Hamming distance. We would also like to find a decoding algorithm that
decodes algebraic geometric codes over rings with respect to the squared Euclidean
distance.
Margaret
Cheney (Department of Mathematical Sciences, Rensselaer Polytechnic
Institute) http://www.rpi.edu/~cheney/
Radar imaging
This talk will survey some of the mathematical ideas behind the
formation of high-resolution images from radar data, and will outline some of
the open problems in the field.

Agata Comas
(CAAM, Rice University)
The numerical solution of linear quadratic optimal control
problems by time-domain decomposition
Optimal control problems governed by time-dependent partial differential
equations (PDEs) lead to large-scale optimization problems. While a single PDE
can be solved marching forward in time, the optimality system for time-dependent
PDE constrained optimization problems introduces a strong coupling in time of
the governing PDE, the so-called adjoint PDE, which has to be solved backward
in time, and the gradient equation. This coupling in time introduces huge storage
requirements for solution algorithms. We study a time-domain decomposition based
method that addresses the problem of storage and additionally introduces parallelism
into the optimization algorithm. The method reformulates the original problem
as an equivalent optimization problem using ideas from multiple shooting methods
for PDEs. For convex linear-quadratic problems, the optimality conditions of
the reformulated problems lead to a linear system in state and adjoint variables
at time-domain interfaces and in the original control variables. This linear
system is solved using a preconditioned Krylov subspace method.
We study two preconditioners. The first is a block Gauss-Seidel
preconditioner for a suitable permutation of the optimality system. Unfortunately,
the Gauss-Seidel preconditioners that work well in terms of reduction in the
number of iterations do not parallelize. This has motivated our second preconditioner,
which is based on an approximate factorization of the optimality system and
has been used by Biros, et. al.(1999) in another context. It requires approximate
state and adjoint solves as well as a preconditioner for the so-called reduced
Hessian. We approximate state and adjoint solves using the parareal algorithm
of Maday, et. al.(2001) and present new results on the spectrum of the reduced
Hessian. We illustrate the performance of our preconditioners on some model
problems.
Brenda
L. Dietrich (Department Manager, Mathematical Sciences, IBM
Thomas J. Watson Research Center) http://www.research.ibm.com/people/d/dietric
Math inside IBM
In this talk I will discuss several IBM Research projects in
which advanced mathematics is used to dramatically improve IBM products and
processes. Examples include product design, manufacturing process design, and
supply chain operations. I will also discuss ways in which our ability to deploy
mathematics, by embedding the math in automated processes or tools, has dramatically
improved in the past 20 years.
Elena
Dimitrova (Department of Mathematics, Virginia Tech)
Graph-theoretic method for the discretization of gene
expression measurements
Slides: pdf
The poster introduces a method for the discretization of experimental
data into a finite number of states. While it is of interest in various fields,
this method is particularly useful in bioinformatics for reverse engineering
of gene regulatory networks built from gene expression data. Many of these applications
require discrete data, but gene expression measurements are continuous. Statistical
methods for discretization are not applicable due to the prohibitive cost of
obtaining sample sets of sufficient size. We have developed a new method of
discretizing the variables of a network into the same optimal number of states
while at the same time preserving maximum information. We employ graph-theoretic
method to affect the discretization of gene expression measurements. Our C++
program takes as an input one or more time series of gene expression data and
discretizes these values into a number of states that best fits the data. The
method is being validated on a recently published computational algebra approach
to the reverse engineering of gene regulatory networks by Laubenbacher and Stigler.
Maria
Emelianenko (Department of Mathematics, Penn State University)
Uniform convergence of a multigrid energy-based quantization
scheme
Poster: pdf
We propose a new multigrid quantization scheme in a nonlinear
energy-based optimization setting. The problem of constructing an optimal vector
quantizer based on the Centroidal Voronoi Tesselation is nonlinear in nature
and hence cannot in general be analyzed using standard linear multigrid approach.
We try to overcome this difficulty by essentially relying on the energy minimization.
Since the energy functional is in general non-convex, a dynamic nonlinear preconditioner
is proposed to relate our problem to a sequence of convex optimization problems.
In the case of the one-dimensional problem, we have shown that
for a large class of density functions, the nonlinear multigrid algorithm enjoys
uniform convergence properties independent of k, the problem size, thus a significant
speedup comparing to the traditional Lloyd-Max iteration is achieved. We show
some results of numerical experiments and discuss analytical extensions of our
theoretical framework to higher dimensions.
Laura JD
Frink (Sandia National Laboratories)
Complex fluid systems in nanotechnology, biology, and
life
Complex fluids are ubiquitous in nanoscale materials, at interfaces,
and in biology. They are typically modeled with either molecular simulation
or molecular theory approaches. Our research has emphasized implementation of
large scale algorithms for density functional theory based approaches to these
problems. In density functional theories a free energy functional is minimized
to determine an optimal solution. It turns out that many women also find their
lives to be complex fluid systems that require daily optimization around the
constraints of the career, their home, and their families. This seminar will
present briefly the content of one applied math career in the context of a national
lab, and also discuss how the work-family balance can be achieved in this setting.

Yuliya Gorb
(Department of Mathematics, Pennsylvania State University)
Discrete network approximation for highly-packed composites
with irregular geometry in three dimensions
Poster: pdf
In this poster, a discrete network approximation to the problem
of the effective conductivity of a high contrast, densely packed composite in
three dimensions is introduced. The inclusions are irregularly (randomly) distributed
in a host medium. For this class of arrays of inclusions a discrete network
approximation for effective conductivity is derived and a priori error estimates
are obtained. A variational duality approach is used to provide a rigorous mathematical
justification for the approximation and its error estimate.
Genetha Anne
Gray (Computational Sciences & Math Research, Sandia National
Labs)
Multifidelity optimization using asynchronous parallel
pattern search and space mapping
We present a new method designed to improve optimization efficiency
using interactions between multifidelity models. It optimizes a high fidelity
model over a reduced design space using a direct search algorithm and a specialized
oracle. The oracle employs a space mapping technique to map the design space
of this high fidelity model to that of a computationally cheaper low fidelity
model. Then, in the low fidelity space, an optimum is obtained using gradient
based optimization and is mapped back to the high fidelity space. We will review
our algorithm, discuss the suitability of APPSPACK for multifidelity optimization,
and present some preliminary results.
Giovanna
Guidoboni (Mathematics, University of Houston)
New perspective for simulating incompressible fluid
flows with free boundary
The investigation of a fast way of performing numerical simulation
of fluid flow with free boundary is motivated by many applications in sciences.
The main difficulty lies in the fact that the computational domain is not given
a priori but it is another unknown of the problem. Taking advantage of operator
splitting techniques, we have been able to avoid the iteration between the solution
of the fluid flow and the position of the boundary at each time step and as
a consequence our solver is very simple and fast.
Jennifer
Suzanne Lynch Hruska (Mathematics, Indiana University at Bloomington)
Rigorous numerical computations in complex dynamical
systems
We demonstrate our work in establishing rigorously, via controlled
computer arithmetic, certain phenomena of interest in discrete dynamical systems
of two complex variables. In particular, we study the family of Henon Mappings
f(x,y) = (x2+c-ay, x), first studied by the Astronomer Henon in the
late 1960s, which shares some qualitative similarities to the famed Lorenz differential
equations. This family of maps has been widely studied as a diffeomorphism of
two real variables, and has a rich variety of chaotic behavior. We extend to
consider x,y complex variables, and a,c complex parameters, with the goal of
using the extra tools and structure provided by complex analysis to gain insights
about the real system contained in the complex system.
Erica Klampfl
(Research Scientist, Supply Chain Management Research, Ford
Research & Advanced Engineering)
Women mathematicians: We can do more than teach
How many times has someone asked you what your degree is in and
when you respond, "Math," they ask, "Oh, do you teach?" While teaching is a
noble profession, it is not for everyone. There are other career options for
women in the mathematical sciences. I will describe career options that I stumbled
upon while job searching during the last phases as a graduate student in applied
mathematics, the path I chose, and a brief sampling of some of the research
in which I am currently involved.

Martha Paola
Vera Licona (Department of Mathematics, Virginia Tech)
An optimization algorithm for the identification of biochemical
network models
Poster: pdf
ppt
An important problem in computational biology is the modeling
of several types of networks, ranging from gene regulatory networks and metabolic
networks to neural response networks. In [LS], Laubenbacher and Stigler presented
an algorithm that takes as input time series of system measurements, including
certain perturbation time series, and provides as output a discrete dynamical
system over a finite field. Since functions over finite fields can always be
represented by polynomial functions, one can use tools from computational algebra
for this purpose. The key step in the algorithm is an interpolation step, which
leads to a model that fits the given data set exactly. Due to the fact that
biological data sets tend to contain noise, the algorithm leads to over-fitting.
Here we present a genetic algorithm that optimizes the model
produced by the Laubenbacher-Stigler algorithm between model complexity and
data fit. This algorithm too uses tools from computational algebra in order
to provide a computationally simple description of the mutation rules.
[LS] Laubenbacher, R. and B. Stigler, A computational algebra
approach to the reverse-engineering of gene regulatory networks, J. Theor. Biol.
229 (2004) 523-537.

Hyeona Lim
(Department of Mathematics and Statistics, Mississippi State University)
On efficient high-order schemes for acoustic waveform
simulation
We present new high-order implicit time-stepping schemes for the
numerical solution of the acoustic wave equation, as a variant of the conventional
modified equation method. For an efficient simulation, the schemes incorporate
a locally one-dimensional (LOD) procedure having the fourth-order splitting
error. It has been observed from various experiments for 2D problems that (a)
the computational cost of the implicit LOD algorithms is only about 40% higher
than that of the explicit methods, for the problems of the same size, (b) the
implicit LOD methods produce less dispersive solutions in heterogeneous media,
and (c) their numerical stability and accuracy match well those of the explicit
methods.
Miriam Laura
Lucian (Mathematics and Computing Technology, The Boeing Company)
Becoming an applied mathematician - From mathematical
logic to airplanes
I will describe briefly some the projects I worked on during
my Boeing career, emphasizing the role of a mathematician in a manufacturing
environment. In this context I will discuss the advantages and drawbacks of
working in industry and offer some practical advice to mathematicians at the
beginning of their careers.
Maeve
L. McCarthy (Mathematics & Statistics, Murray State University)
http://campus.murraystate.edu/academic/faculty/maeve.mccarthy/
Numerical analysis of the Exponential Euler method and
its suitability for dynamic clamp experiments
Numerical analysis of the Exponential Euler method and its suitability
for dynamic clamp experiments posterabstract: Real-time systems are frequently
used as an experimental tool, whereby simulated models interact in real-time
with neurophysiological experiments. The most demanding of these techniques
is known as the dynamic clamp, where simulated ion channel conductances are
artificially injected into a neuron via intracellular electrodes for measurement
and stimulation. Methodologies for implementing the numerical integration of
the gating variables in real-time typically employ first-order numerical methods,
either Euler (E) or Exponential Euler (EE). EE is often used for rapidly integrating
ion channel gating variables. We find via simulation studies that for small
time-steps, both methods are comparable, but at larger time-steps, EE performs
worse than Euler. We derive error bounds for both methods, and find that the
error can be characterized in terms of two ratios: time-step over time-constant,
and voltage measurement error over the slope-factor of the steady-state activation
curve of the voltage-dependent gating variable. These ratios reliably bound
the simulation error and yield results consistent with the simulation analysis.
Our bounds quantitatively illustrate how measurement error restricts the accuracy
that can be obtained by using smaller step-sizes. Finally, we demonstrate that
Euler can be computed with identical computational efficiency as EE.

Elena Nagaeva
A convergence analysis of generalized iterative methods
in finite-dimensional lattice-normed spaces
This poster introduces a lattice-normed space approach to study
convergence of iterative methods for solving systems of nonlinear operator equations.
Systems of nonlinear operator equations appear in various fields of applied
science, e.g. magnetohydrodynamics. A numerical solution of such a system is
a multidimensional real vector, which is formed of several "subvectors". Each
subvector corresponds to a certain physical quantity of the problem in hand
(pressure, temperature, etc.). We formulate local and semilocal convergence
conditions for generalized two-step iterative methods in finite-dimensional
lattice-normed spaces. Using the lattice-normed space approach makes it possible
to determine the convergence domain for each physical quantity of the problem
separately.

Myunghyun Oh
(Department of Mathematics, The Ohio State University ) http://www.math.ohio-state.edu/~myoh/
Evans function for periodic waves in infinite cylindrical
domain
An infinite dimensional Evans function theory is developed for
the elliptic eigenvalue problem. We consider an elliptic equation with periodic
boundary conditions and define a stability index with Evans function. The key
for defining the index is exponential dichotomies for the system. This system
has infinite dimensional stable and unstable spaces. We need to address the
issue of how to determine Evans function if two infinite dimensional subspaces
have nontrivial intersections. We use Galerkin approximation to reduce down
these dimensions to finite and show persistence of dichotomies. Our work reveals
a geometric criterion, the relative orientation of the linear unstable subspace,
and relation to the momentum for instability of periodic waves in infinite cylindrical
domain.
Sarah K. Patch
(Research Scientist, Applied Science Lab, GE Healthcare)
Thermoacoustic Tomography - Inversion of a Spherical
Radon Transform with Partial Data

Natalya
Popova (Mathematics, Statistics, and Computer Science, University
of Illinois at Chicago)
The effect of gravity modulation on the onset of filtrational
convection
The effect of vertical harmonic oscillations on the onset of
convection in an infinite horizontal layer of fluid saturating a porous medium
is investigated. Constant temperature distribution is assigned on the rigid
impermeable boundaries. The mathematical model is described by equations of
filtrational convection in the Darcy-Oberbeck-Boussinesq approximation. Linear
analysis of the stability of the quasi-equilibrium state is performed by using
the Floquet method. Employment of the continued fractions method allows derivation
of the dispersion equation for the Floquet exponent in the explicit form. The
Floquet spectrum is investigated analytically and numerically for different
values of oscillation frequency and amplitude, and the Rayleigh number. The
neutral curves of the Rayleigh number as a function of the horizontal wave number
are constructed for the synchronous and subharmonic resonant modes. The regions
of parametric instability contoured by these neutral curves are investigated
under different values of oscillation frequency and amplitude. Asymptotes for
the neutral curves are constructed for the case of high frequency using the
method of averaging and, for the case of low frequency, using the WKB method.
Analytical, asymptotic and numerical investigation of the system indicates that
vertical vibration can be used to control convective instability in a layer
of fluid saturating a porous medium.

Lea Popovic
(Institute for Mathematics and its Applications, University of Minnesota)
Stochastic modeling of macroevolution
The use of stochastic models of evolution has been extensively
applied on each level of taxonomy (species, genera, families, etc) separately.
It is however desirable to ensure hierarchical consistency between them, so
that the phylogenetic tree on species is consistent with the phylogenetic tree
on genera containing those species. We present the fundamental model that allows
for such hierarchical structure. We start with a stochastic model for evolution
of species and extend it to higher taxonomic levels allowing for several different
grouping schemes. We illustrate the wide range of probabilistic calculations
possible within such model: for the shape of trees at each taxonomic level,
the fluctuations of population sizes at each level, etc.

Natasha
Rozhkovskaya (Department of Mathematics, University of Wisconsin
- Madison)
A story about Yangians
We describe the connection between some remarkable matrices with
non-commutative coefficients and the quantum groups Yangians.

Suzanne
Sindi (Applied Mathematics and Scientific Computation, University
of Maryland)
A symbolic dynamical system for reconstructing repetitive
DNA
The task of assembling a genome is a complicated lengthy process.
When a genome is first published it is usually little more than a draft of the
regions of the genome that can be uniquely reconstructed. The repetitive regions
of the genome are much harder to assemble and are usually finished at later
phases with more expensive processes. Here we describe a method for using a
Symbolic Dynamical System to reconstruct sufficiently complex regions of repetitive
DNA. We demonstrate the ability of our method to reconstruct repetitive DNA
using only information available in the early stages of genome assembly.
Nicoleta
Eugenia Tarfulea (School of Mathematics, University of Minnesota)
A mathematical model for cell movement in tumor induced
angiogenesis
Abstract. Angiogenesis - proliferation of new capillaries from
preexisting ones - is a natural and complicated process. It is regulated by
the interaction between various cell types (e.g. endothelial cells (ECs), macrophages)
and factors (angiogenic promoters such as VEGF and inhibitors such as angiostatin,
extracellular matrix). It involves a series of changes in expression of genes,
enzymes, and signaling molecules in tumor cells and ECs, as well as changes
in the motility of ECs. In recent years, tumor-induced angiogenesis has become
an important field of research since it represents a crucial step in the development
of malignant tumors.
In this poster, a biologically realistic model for motile endothelial cells
is proposed. A new reaction-diffusion system is used to incorporate the signaling
mechanism in early stages of tumor angiogenesis (signal transduction as well
as cell-cell signaling). The ECs are being modeled as deformable viscoelastic
ellipsoids. We present preliminary results that mimic the experiments done in
endothelial cell cultures placed on Matrigel film. Also, the model gives further
insides into the aggregation patterns by investigating factors that influence
stream formation.
Michelle
Wagner (Applied Research Mathematician and Director, Mathematical
Sciences Program, National Security Agency)
Building a career at the NSA
If you are looking for an environment where you can bring your
mathematical background and talents to bear on problems that really make a difference,
then the National Security Agency (NSA) could be the place for you. In this
talk I will describe our training programs for new mathematicians, the many
ways in which mathematics comes into play at the NSA, some of the opportunities
for advancement throughout a career at the NSA, and the unique opportunities
for female mathematicians at the Agency.

Diana Woodward
(Market Risk Management, Societe Generale)
Mathematics of risk management
In 1996, I made the transition to Wall Street from academia,
where I had been an assistant professor of mathematics for almost 10 years.
Based on my experiences, I will give an overview of some of the jobs available
to mathematicians on the sell-side and buy-side of the street: from investment
banking to hedge fund management. I will then briefly discuss the mathematical
skills needed to work in quantitative finance today, and introduce the basic
mathematical framework of quantitative finance. I will present some of the numerical
and analytical research problems I have worked on in stochastic volatility modeling
and credit derivatives, and potential research directions in these areas.

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