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Courant Mathematics and
U.S. Department of Energy
Numerical Analysis and
D. H. Sharp
Research and Development Report
Supported by the Applied Mathematical Sciences subprogram of the Office of Energy Research,
U.S. Department of Energy under
Contract DE-AC02-76ERO 3077
Mathematics and Computers
o CO O
O Q 3
o E u
„ ^, ^. ^ Mathematics and ^ Computers DOE/ER/03077-270 UC-32
Courant Mathematics and Computing Laboratory
New York University
NUMERICAL ANALYSIS AND THE SCIENTIFIC METHOD
Supported by the Applied Mathematical Sciences subprogram of the Office of Energy Research, U. S. Department of Energy under Contract No. DE-AC02-76ER03077
Los Alamos National Laboratory, Los Alamos, NM
This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any arency thereof, nor any of their employees, makes any warranty, express or Implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply Its endorsement, recommendation, or favoring by The the United States Government or any agency thereof. views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof.
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The Computer Revolution The Method of Scientific Computing
The Grand Unified Scheme (GUS)
NUMERICAL ANALYSIS AND THE SCIENTIFIC
New York University New York, N. Y. 10012
D. H. Sharp
Alamos National Laboratory
Los Alamos, N. M. 87545
The computer has given
rise to a
of scientific practice,
and today computational science stands beside theory and experiment
as a fundamental tion
The impact of
the computer revoluto
on science can be projected from current trends. The demands
be made on computing methodologies
an ongoing need for excellence
meeting these challenges will
be discussed. Recent work of the authors and others will be reviewed
in this context.
in pan by the National Science Foundation, grant DMS - 831229. Supported in part by the Applied Mathematical Sciences subprogram of the Office of Energy Research, U. S. Department of Energy, under contract DE-ACX)2-76ERC3077 3, Supported in pan by the Army Research Office, grant D,\AG29-85-01S3 4, Work supponed by the Department of Energy.
-2The Computer Revolation.
The ages of
history are demarcated as
the rise and
of ideas and
technology as by the rise and
of empires and nations.
In Jiis sense the
a turning point for
events as was the earlier industrial revolution
based upon mechanical energy. With a narrower focus,
the computer revolution
consider the impact of
in science are
and especially by developments which are
calculus, the electron microscope
both tools and ideas.
With the invention of
sequencing, one finds an ability to formulate, understand and solve a range of
this perspective, the
problems which had previously been inaccessible. Judged from
have an impact on science
at least as large as did these
parts of science are described in terms of mathematical equations.
to these equations
most cases the solutions
cannot be obtained without recourse
In the thirty years since the advent of
main frame com-
puters, an impressive range of problems have been solved with the aid of computers.
Running a modern wind tunnel
to test airfoil designs costs
150 million dollars
Supercomputers can explore a much larger range of ideas than can actutest facilities
be tested, and expensive
can be reserved for the most promising
In fact a broad reinge of two dimensional fluid flow problems are under
reasonable scientific control, due primarily to progress on numerical computation on
of such successes could be extended to considerable length.
Lx)oking to the future, there can be
subfields of biology
doubt that the mathematization of various
determination of the three dimensional structure of the polio and cold
viruses [37, 49J, computer simulation of the heart with natural and artificial valves
and algorithms for the analysis of
also be used as an experimental tool to explore the
Feigenbaum discovered universal order
behavior of chaos [20, 17] through
computer experiments, a development which has stimulated and rejuvenated several
-3branchcs of mathematics jmd physics.
Computers can simulate experimentally
or unattainable parameter
ranges, such as the conditions in the interior of the sun or a few microseconds after
bang origin of the universe. They can also simulate undesirable parameter
ranges such as occur in safety studies to avoid accidents in chemical or nuclear reactors.
There have been three types of
proposed for the ultimate scope of the
firm these limits will turn out
to set ultimate limits
in the authors'
no more possible
the scope of the computational
to set limits
scope of future progress in theory or experiment.
has been proposed that funda-
mental physical limits such as the speed of
light will limit the
speed of future com-
the development of parallel computers, which do
many operaclass of
may permit an end run around
NP-complete problems, arc
effectively outside of
which the important problems which
lie in this class
can be restricted to subproblems which do not
or can be
otherwise modified so as to be effectively computable
been proposed that problems with producing complex computer code
and reliable form may provide an outer
tain types of
limit for the use of
to solve certhis
Again there are several
in particular: portable
which may mitigate
operating systems and software tools,
high level languages and standardized calling sequences and modular libraries to
allow interchangeability of reliable software components which can be used and thus
tested through time in a variety of applications.
no shortage of current
astonishing successes, In
computations provide much
less than science
and technology need.
scientific applications, the solutions arc
the scientific requirements.
The gap between needs and performance
(and includes almost
three dimensional problems).
depend on progress
both hardware and computational methodologies.
-4asscss the current achievements and shortfalls of specific computational
like trying to decide
whether a glass of water
half full or half empty.
perhaps wryly be observed that those with responsibility for supporting and maintaining a
to believe that
correct and adequate, those
to believe that the
rather imperfect, but can nevertheless serve as a guide to
the wise scientist or engineer, and those
develop new methods tend to be
aware of the flaws
in existing codes.
The Method of Scientific Computing.
arc the methodologies which define
computing as a
approach to science, complementing the traditional approaches of theory and experi-
Scientific computing- begins with
mathematical modeling, whereby essential
features of a scientific problem are expressed in terms of mathematical equations.
to carry out later
compromises and judgments are made
at this stage.
computational steps, unimportant and sometimes important probto a
lem features must be suppressed. These judgments lead
sequence of models
which capture different aspects of the same problem. The different models may be
integrated hierarchically in that a fine scale
ters of a coarser
model may be used
to set the
model, or they may be integrated only
in the final
judgments of the
engineer using them.
After the mathematical equations have been formulated, they must be cast in a
form suitable for numerical computation. This usually requires
that they be discrc-
one way or another. The key step
the formulation of a solution algorithm
to solve the discretized equations.
so important that
the preceding steps of
model formulation and
The next stage
and validation of the solution algorithm. Validation
comparison with known analytic
may be accomplished by
the following methods:
comparison with previously validated computations, comprrison with
and internal consistency checks.
Such internal checks
include convergence under
of solution errors and analysis
-5of diagnostic data.
Truncation errors and convergence rates can be analyzed
a mathematical convergence theorem
for the solution algorithm.
final stage in scientific
use a validated and debugged code
for scientific or engineering purposes.
as glib as
outline for scientific computing
discussion of difficulties.
focus on the difficulties inherent
difficulties defines the subject of
in the solution
Dealing with these
Typical methodological difficulties, as they manifest themselves to a user,
symptoms: Slow convergence, nonconvergence, numerical
and numerical simulation of spurious physical
the sign of an incorrect algorithm, but in listing
mind more sub-
such as solution convergence in an L norm, while solution values at
specific points (Z,^ convergence)
the solution value at
singular point (such as a crack tip)
both the most
important and the least convergent part of the solution. The discretization process
a modification of the
equations and consequcntiy of the physics or
problem formulation which the equations represent. In some cases the original physical
unstable or only weakly stable to changes in the equations or equaIn such cases, there
the danger that numerical discretization
grossly change the nature of the solution.
for stable physics, these
the solution quantitatively to an unacceptable degree.
The symptoms which
as a sign of
have their origin
in difficulties inherent in the original
and their solutions.
In general finite difference
elcmrnt methods give
performance when computing smooth solutions
space of not too high a dimension.
emphasize two somewhat unrelated
of problem difficulties.
has to do with rapid solution variation, Isttc
-6space or time derivatives and jump discontinuities or other solution singularities.
Such features are ubiquitous.
Chemical reactions are a
typical source of multiple time scales, also
Problems with multiple material interfaces or shock waves have discon-
explain this point
note that the shock width in
of the order of a
smaller than the macroscopic dimensions of typical flow fields.
dient within the shock might then be of the order of 10* or
units appropriate to the problem.
more using dimensional
Likewise a flame front width could be 10"^
but such numbers are highly problem dependent.
fire flood, the
flame width could be 20
small compared to macroscopic
Chemical reaction rates within a single problem can easily vary by a
because of their exponential dependence on activation energies. The
importance of discontinuities and singularities has long been recognized by the com-
munity working on hyperbolic equations. However, they are
problems such as steady
state elasticity or multi-fluid incompressible flow,
corners and material or phase boundaries, a fact which appears to
have been given
The second major
discuss has to do with the
occurrence of a large or infinite number of essential degrees of freedom. Problems
having these features arise in the study of turbulence,
equations of state, quantum field theory and stochastic partial differential equations.
This class of difficulties
intractable of the two,
and the examples of
short of the sys-
scientific studies [18, 21, 32, 34, 42, 44]
which can be cited
tematic needs for computational solutions in these areas due to slow convergence.
our proposed methodology for the
observe that the problems with an
number of degrees of freedom are
that theoretical ideas
from a theoretical point of view, and
yet provided the
to devise numerical
methods with the required enhanced
The Grand Unified Scheme (GUS).
a general principle,
maximal use of
This principle has been successfully used in the czsc of smooth
used to devise higher order
methods which give accelerated convergence. For the case of solution
rise to the first class of difficulties
propose maximal use of analytic knowledge of those solution
paradoxically, the solution singularities can be a source of problem simplification, in
that the idealized or asymptotic behavior in the
neighborhood of the singularity may
possess a simpler structure or higher symmetry than does the
may be an
opportunity for theoretical progress; there
also be a
considerable body of knowledge concerning the singularities.
body of knowledge within the numerical algorithm
and where necessary
to create the required
instance of this circle of ideas
method, which uses vortices
to represent idealized fluid
elements in (for example)
shear layers and turbulent flow fields [14, 15, 32, 34, 50, 61, 62]. Related ideas arc
methods based on boundary
The Grand Unified Scheme
a version of the general principles discussed
above, suitable for compressible reactive fluid flow.
These ideas are an outgrowth
carried out over several years with
preliminary form in .
The scheme could
also be called the Kitchen
(KSS) because the main idea
use everything. There are four main components
briefly in this section.
scheme and we discuss each
The four components
interior schemes, front tracking, automatic
mesh refinement and automatic asympselection).
chemistry (or automatic
schemes have been
around two ideas: flux limitcrs
control overshoots and numerical oscillations and approximate
achieve upwind differencing
The main idea of
to introduce, as
an independent computa-
degree of freedom, the surfaces of jump discontinuity which
a solution. This method will be explained in
detail in the following section.
Automatic mesh refinement
the idea of using fine grids in regions
where the where
singular or rapidly varying, coupled with course grids in regions
the solution has a regular behavior.
This method has given rise to a large ongoing
from which we
[1, 2, 8, 56J.
Automated asymptotics or automated mode
selection for reactive chemistry
the proposal to determine the ambient conditions
from the neighbors of a given
mesh block and on
the basis of these conditions to determine rate limiting reactions
and simplified chemistry, so that the rapid reactions are replaced by frozen or
quasi-steady state conditions.
hierarchy of time scales would be identified, and in
hierarchy, the rapid times are treated as quasi-steady state, the intermediate
times would be treated implicitly, while the slowest times would be treated explicitly
and the transients for these time scales would be
and accurately resolved.
There have been several attempts
In  the
to date to
schemes were successfully combined with a limited ver-
sion of front tracking.
In , automatic
mesh refinement was
combine mesh refinement with modern
absence of tracking led to spurious waves generated by strong shocks
boundaries of the fine meshes. For a problem which does not contain strong
shocks, the successful combination of
mesh refinement with a high
analysis of critical
scheme has been obtained
tion asymptotics as
an ambitious undertaking and has not been
attempted to date.
Hybrid schemes have obvious software complexity problems which
mentioned below. More serious arc the
to stress the
Here we would
problems of a fundamental mathematical nature.
define the scale invariant large time solution asymptotics to leading order and pose a
cumber of problems both
dimensions [28, 30].
for their behavior in the large and their behavior in higher
Such considerations have inspired a study of Ricmann prob-
in a variety of physical contexts
and have led
to the discovery of
[19, 51, 52, 53, 54], including
shocks which violate
most proposed physical admissibility conditions.
problem with an embedded
region, a notoriously difficult problem
arises in a variety of contexts including transonic flow, elasticity, oil reser-
voirs, multi-phase flow
hydrodynamics of a quark-gluon plasma
38, 55, 59, 60].
Front tracking can be most adequately described by a picture. In Figure 4.1
the grids used for a front tracking solution.
a regular two
dimensional grid covering a channel, including the wedge, which
an obstacle in
The front includes a shock wave
wedge, the channel
represented by a
walls and the wedge, as well as the inlet and outlet surfaces.
lower dimensional (one dimensional) grid, which moves
derived from the jump conditions (the
in time, using velocities
of gas dynamics.
use front tracking was initiated by O. McBryan and one of the
authors seven yc2u-s ago; a clear and early statement of the method and the scientific
This program was developed and implemented in a
the authors, Oliver
more than 40 papers by
McBryan and other coworkers,
see for example [10, 11, 13, 22, 23, 24, 25, 26]. In these papers, proof of principle
scientific validation has
been established. Validation has been accomplished by
laboratory experiments, elementary one dimen-
to analytic solutions,
sional calculations, and previously validated
as well as
under mesh refinement. These
have been conducted
in the context of a variety
of different applications. In Figure 4.2
we show convergence under mesh
to a simpler
and comparison of a two dimensional computation
symmetric) computation for a cylindricaUy symmetrical detonation front,
B. Bukict . the outset the concept of front tracking
to initiate this
wrong, and the plan
in a serious
way prompted considerable
The concerns were of three
method might not work
might never be able
was too complicated
problems of even moderate engineering complexity. Actually there was a record of
previous attempts with this method, which provided encouragement that the method
was fundamentally sound
Various numerical issues such as the coupling scheme between the interior
and the front have been examined but deserve further study. Local behavior
neighborhood of co-dimension two intersection points of tracked discontinuities also
needs further study.
The software complexity
were handled through a strategy which
computational fluid dynamics, and which
might be worthy of consideration by others. These issues have been  and
the basis of this success with scientific validation and control of software
can be stated that a proof of scientific principle for front tracking has
Next we discuss the
transition of the front tracking
studies to problems of
moderate engineering complexity.
central research issue involved in this transition
the ability to allow bifurcations or
topology due to the interaction or crossing of tracked waves. This
report on progress achieved by coworkers.
In Figure 4.3
a computation of a line drive well configuration taken
reservoir study in which the jet pinch off instability leads to successive
front bifurcation .
In Figure 4.4
successive stages in the front topology as a shock
ramp, forms a regular reflection and
In Figure 4.5 vvc
slip line exiting
up for compressible gas dynam-
with the tracked
and reappearing through periodic boundaries
In Figure 4.6
successive stages in front topology as a shock
a contact in initiation of
taken from unpublished
There arc two remarkable points
topology which ccurs within the computation, a transition which
has always been regarded as a significant obstacle to the use of this method.
other concerns contiguous waves, as discussed in the next paragraph.
There have been several definitive achievements of the front tracking
a calculation of
which a contact separates highly
from a shock on the
air side, the
transmitted shock in the
and the contact
almost on top of each other,
virtually impossible to
compute correctly by standard methods.
Grove's solution, calculated easily on a 20x20 grid shows the efficacy of front tracking.
Jones  determined the leading order endothcrmic effect of radial cooling
on reactive chemistry
curved detonation fronts. This piece of asymptotic analysis
solved a major open problem in reactive hydrodynamics;
was prompted by
requirement of front tracking for analytic knowledge of solution behavior.
King, Lindquist and Reyna  solved a 20 year old problem posed by Ratchford
methods can duplicate the phenomena of viscous fingering with immiscible displace-
observed in laboratory experiments.
achievement resulted from the need for a benchmark calculation for comparison
front tracking studies .
Science requires computational methods with enhanced capabilities which go
beyond currently available techniques.
promising strategy for meeting these
methods which are adapted
for pursuing this strategy in the context of compressible reactive flow has
directed at implementing this strategy has been discussed with an
emphasis on the front tracking program.
Rheinboldt. Adaptive Finite Element Processes in StrucElliptic
Problem Solvers n. Eds: G. Birkoff and A.
Schoenstadt, 345-379. Academic Press,
Babushka and W. Rheinboldt. Analysis of Optimal
Comp. 33 435-463
G.R. Baker, D.
Mciron and S.A. Orszag. Vortex Simulations of the
Rayleigh-Taylor InstabiUty. Phys. Fluids 23 28-64 (1980).
G. Baym. The Hadronixation Transition
J. B. Bell, J.
Early Universe. Preprint.
A. Trangcnstcin and G. R. Shubin. Conservation Laws of Mixed
Type Describing Three-Phase Flow
Porous Media. To appear.
M. Berger and
P. Colclla. Local adaptive
for shock hydro-
dynamics. In preparation.
M. Berger and A. Jameson. Automatic
adaptive grid refinement for Euler
Journal 23, 561-568 (1985)
M. Berger and
Adaptive mesh refinement for hyperbolic partial
53, 484-512 (1984).
Boris and D. Book, Flux corrected transport,
B. Bukict. Application of Front Tracking to
Dimensional Curved Detona-
B. Bukiet, C. L. Gardner, J.
Jones, O. McBryan, R.
Menikoff, and D. H. Sharp.
Surface Instabilities and
Applications of Front Tracking to Combustion,
Dimensional Riemann Problems:
Proceedings of the 1985
Analysis and Compute-
and P. Colella.
A Conservative Front-Tracking
Glimm, O. McBryan, B. Plohr and
Yaniv. Front Tracking for
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Mech. 57 785-
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tems. Birkhauser, Boston (1980).
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D. Marchcsin, and O. McBryan. Front Tracking for
2, 91-119 (1981).
HypcrboUc Systems, Adv. Math.
Glimm, O. McBryan, R. Mcnikoff and D. H. Sharp. Front Tracking Applied
Comp. To appear.
Eli Isaacson, B. Lindquist,
O. McBryan and
Geometry on Surface
Applied Mathematics, Vol.
The Mathematics of Reservoir Simula-
Ed. R. Ewing, SIAM, Philadelphia (1984).
Plohr, D. H. Sharp and S. Yaniv.
Glimm, C. Klingenbcrg, O. McBryan, B.
Front Tracking and
Dimensional Riemann Problems. Adv. Appl. Math., 6
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Front Tracking and Capillarity.
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Computational Model for Interfaces. Adv. Appl. Math.
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Figure 4.1. The grids used by front tracking for a shock on ramp problem.
two dimensional grid
superimposed on a one dimensional front (grid). The
of the incident and reflected shock, the
ramp boundary and
dary of the computational rectangle.
Figure 4,2. a. Comparison of one and two dimensional computations for a cylindrically
symmetrical detonation front computation,
plot of pressure vs. radius
shown. The solid curve shows the
by the one-dimensional random
range of pressure values in the
vertical lines represent the
two-dimensional front tracking solution at a fixed radius as the angle varies. Thus
the vertical lines
the range of angular dependence
40 by 40.
Figure 4.2.b Convergence under mesh refinement in the two dimensional computation.
Figure 4.3. Automated bifurcation of tracked fronts illustrated in a
Here water has been
injected in five wells located
bottom of the figure, and
at five wells located at the top of the
reservoir parameters represent stable (.^placement, and so the water-oil
interface does not finger.
-18mobile, and consequently forms a
between the injection wells.
Figure 4.4. Bifurcations of front topology in a shock on ramp problem.
a ramp, and undergoes bifurcation to a regular reflection.
node reaches the top of the ramp, a bifurcation
triple point is
degenerate in that the reflected wave has zero
strength at the triple point.
30 by 30.
Figure 4.5. Compressible Kelvin-Helmholtz
up, including passage of the front
through a periodic boundary.
Figure 4.6. Initiation of
taken from unpublished
Grove. In these four frames, a shock wave
a sinusoidal contact discontinuity
separating two gases of different density (air and SF^).
frame shows the
fronts just before initial contact, the second after the shock
contact, giving rise to transmitted
and reflected shocks
two gases. The
and fourth figures show only the main waves, consisting of the contact and reflected and transmitted shocks, after these waves have separated from one another. Contin-
to later time, this
Figure 4.7. The shock contact interaction, with highly compressible fluid below the
from unpublished work of
bo unci dry
iU c t cji
Sli o c /f
averaie front enor
^ « 2Ax - 2A>
Converge under mesh refinement in the two dimensional computation. Convergence of the front and interior schemes. The pressure errors in the interior and at the front are shown for NzN grids at the time indicated by Fig.^% 2b The # signs represent the interior error, where
= 100% x
lflf\P2.-^Jdxdy '0 •'0
,-5.-5 Jo Jo Pimc.I<Uu'^>
front error (error bars) gives the range of the errors at the front, defined as
= 100% x
where [P] is the pressure jump at the front in the one-dimensional computation at the same time. The asterisks represent the error of the average pressure behind the front, lamely
Front Error(average pressure)
= 100% x
be charged for each day the book
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