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An efficient numerical solution of the transient storage equations for solute

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Article  in  Water Resources Research · January 1993

DOI: 10.1029/92WR02217

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 WATER RESOURCESRESEARCH,VOL. 29, NO. 1, PAGES211-215,JANUARY 1993

An Efficient Numerical Solutionof the TransientStorageEquations

for Solute Transport in Small Streams
ROBERT L. RUNKEL AND STEVEN C. CHAPRA

Centerfor AdvancedDecisionSupportfor Water and EnvironmentalSystems,Universi.tyof Colorado,Boulder

Severalinvestigatorshave proposedsolutetransportmodelsthat incorporatethe effectsof transient

storage. Transient storageoccursin small streamswhen portionsof the transportedsolutebecome
isolatedin zones of water that are immobilerelativeto water in the main channel(e.g., pools,gravel
beds). Transient storageis modeledby adding a storageterm to the advection-dispersionequation
describingconservationof massfor the main channel.In addition,a separatemassbalanceequation
is written for the storagezone. Althoughnumerousapplicationsof the transientstorageequationsmay
be found in the literature, little attentionhasbeenpaidto the numericalaspectsof the approach.Of
particularinterestis the couplednatureof the equationsdescribingmassconservation for the main
channeland the storagezone. In the work describedherein,an implicitfinite differencetechniqueis
developedthatallowsfor a decoupling of thegoverningdifferential
equations. Thisdecoupling method
maybeappliedto othersetsof coupled equations suchasthosedescribing sediment-water interactions
for toxic contaminants.For the caseat hand, decouplingleadsto a 50% reductionin simulationrun
time. Computationalcostsmay be further reducedthroughefficientapplicationof the Thomas
algorithm.
Thesetechniques
maybeeasilyincorporated
intoexisting
codesandnewapplications
in
which simulation run time is of concern.

INTRODUCTION the stream'scross-sectionalarea. Although this uniformity

rarelyoccursin nature,it is a reasonableassumption
for
have proposedsurfacewatersolute streamsof small to moderate width and depth.
Severalinvestigators
transport
modelsthat incorporate the effectsof transient Althoughnumerousapplicationsof the transientstorage
storage[Thackstonand Krenkel, 1967; Thackstonand equations maybefoundin theliterature,littleattentionhas
Schnelle,1970; Valentine and Wood, 1977;Nordin and beenpaid to the numerical aspects of the approach. Of
Troutman,1980;Jackmanet al., 1984;BencaIaandWalters, particular interestis the coupled natureof the equations
BencaIaet al., 1990;Kim et al., 1990].Thesetransient describing
1983; massconservation for thestreamchannelandthe
storage
(or "deadzone")modelsconsider a physical mech- storage
zone. Thispaper detailsanimplicitfinitedifference
anismwherein solute massis exchangedbetweenthe main technique that decouples the governing equations. Addi-
channeland an immobile storage zone. This quasi-two- tional numerical issues are also discussed.
dimensional
processis represented
by addinga storage
term
to the conventionaladvection-dispersion
equation. GOVERNING
DIFFERENTIAL
EQUATIONS
ANDFINITE
Transient
storageoccursin smallstreams
whenportions DIFFERENCE APPROXIMATIONS
of thetransported
solutebecomeisolated
fromthe main Conservationof mass for the stream and storage zone
channelin smallpoolsand in the gravelunderbed. As a segments isgivenby(1)and(2),respectively [Bencala
and
result
ofthisstorage phenomenon, themagnitude ofatypical Walters,1983;Runkeland Broshears,1991]:
solute
tracerpulseis attenuated
anditspositiondelayed.
To
accountfor attenuation,
two distinctzonesareconsidered.
Thefirstzonerepresents
considered
thatis usually .....
the mainchannel
whenmodelingadvectivesurface-water
Ot
systems.
OCAQoC 1Ox
Ox A o( o.•_xC
) •qLIN
+ -- • AD + (CL - C)

Processes
influencing
soluteconcentrations in this zone + a(Cs- C) - xC (1)
include
advection,
dispersion,
lateralinflow,transientstor-
age,andchemicalreaction.A secondarea,the storagezone, dC s A
..... a •(C-Cs)-XsCs (2)
represents
recirculating
pools,underflow
channels
andother dt As
areasthatare immobilerelativeto flow in the mainchannel.
Onlythe processesof storageandchemicalreaction
are where
considered
in thestorage
zone.Thezonesarelinkedby an A stream
channel
cross-sectional
area[L2];
exchangetermthatactsto transfermassbetween
thetwo
regimes.
As storage
zone
cross-sectional
area[L2]'
C in-stream
solute
concentration
[M L-3];
Thetransient
storage
equations
presented
hereinaregen- CL solute
concentration
inlateral
inflow
[ML-3].
erallyapplicable
to streamsand riversin whichone- Cs storage
zone
solute
concentration
[M L-3].
dimensional
solute
transport
maybeassumed. Asdescribed D dispersion
coefficient
[L2T- •];
byFischer
etal. [1979],
one-dimensional
analysis
isvalidfor Q volumetric
flowrate[L3T- •];
systems
in whichsolutemassis uniformlydistributed
over
qLINlateral
inflow
rate[L3T-•L- •];
Copyright
1993by theAmerican
Geophysical
Union. t time IT];
x distance ILl;
Papernumber 92WR02217.
0043-1397/93/92WR-02217502.00
a storage
zoneexchange
coefficient
[T-•];
211
212 RUNKEL AND CHAPRA:TECHNICALNOTE

,• in-stream
first-order
decaycoefficient
[T- 1]; efficientformulationof the Thomas algorithm. Finally,
As storage
zonefirst-order
decay
coefficient
[T- 1]. Crank-Nicolson exhibits strong stability [Isaacson and
Keller, 1966].
Boundary and initial conditionsare given by
Applicationof the Crank-Nicolsonapproachproceedsas
OC follows.To achievesecond-orderaccuracy,differenceequa.
D--=0 atx=l (3) tionsare developedfor the midpointof a time step.Letting
Ox
j denotean initial time andj + 1 denotean advancedtime,
C=Coc atx=0, t>0 (4) the main channel equation (equation (7)) is formulated for
time j + 1/2. The fight-hand-sideof (7) at time j + 1/2 is
C - Cinit at t = 0 (5) simply the averageof the term at timesj and j + 1. In
addition, the time derivative, dC/dt, is estimatedusinga
CS-- CSini
t at t = 0 (6) centered differenceapproximation:

where

I main channel length [L];

Cbc in-streamsoluteconcentrationat the upstream
dC
dtIj+1/2Cj•
+At
1__
C• (9)
boundary
[M L-3]; where At is the integrationtime step [TI. Equation(7)thus
Cinit initial in-streambackgroundconcentration becomes
[M L-3];
Csinitinitialstorage
zonebackground
concentration
+
..... (1/2){H[C,CL, CS,'' ']J+1
[M L-3]. At

To solve (1) and (2) for the general case in which the
+ H[C, CL, Cs,'' ']J} (10)
parameters vary in time and space, numerical solution
techniquesare employed.In the developmentthat follows, where
central divided differences are used to approximate the
spatial derivatives. It should be noted, however, that the H[C, Cz., Cs, Q, A, D, qL•N, Ax, a, A]
followingdiscussionis equally applicablewhen backward or
arbitrary differencesare used. In any event, (1) becomes q LIN

=L[C,Q,A,D,ax]+-•i (Cœ-
Ci)
__ = qLIN
dCL[C
dt Q,A,DAx]
+-•-i
(Cœ-
Ci)
' ' + a(Cs- Ci) - ACi (11)
+ a(Cs- Ci) - ACi (7) Because(10) is dependenton the soluteconcentrations in
the neighboringsegmentsat the advancedtime level (Ci-•,
Ci+1 at timej + 1), it is not possibleto solveexplicitlyfor
L[C,Q,A,D,Ax]
= -•i }•; C•+• (hencewe have an "implicit" method).We can,
however, rearrange(10) so that all of the known quantities
(solute concentrationsat time j) appear on the fight-hand

+Ai 1Ci)
1[(AD)i,i
+l(Ci+-,(AD)i_
1,,,i(Ci
-Ci-1)
1 Ax2

(8)
sideand all of the unknown quantities(soluteconcentrations
at time j + 1) appear on the left. One exceptionto this
rearrangementis that an unknown quantity, the storagezone
concentration
attheadvanced
timelevel(C•+1), remains
on
where Ax denotesthe length of a one-dimensionalsegment the fight-handside. This exceptionis discussedin a subse-
(i.e., control volume) and i - 1, i and i + 1 subscripts quent section. Rearrangementyields
denote the upstream, central, and downstream segments,
respectively.Note that Cs in (7) (and the equationsthat
follow) is the storagezone concentrationin segmenti; the i
subscriptis omitted as a notational convenience.Also note
l+-•-kA
i +a+XC•1
that (8) is written for the specialcaseof equal segmentsizes At
(AXi_1 -- AXi = AXi+i). A similarequationfor the general ---L[C,
2
Q, A, D, Ax]J+ l= C•
case of Variable segment lengths is given by Runkel and
Broshears [1991].

CRANK-NICOLSON METHOD
+5- At
(H[C,
CL,
CS,
''']J
+qLIN
c•+
I+ac{+
I) (12)
Ordinary differentialequationssuch as (2) and (7) may be This, in turn, may be simplified by collecting terms:
solved using a variety of techniques. For the case of one-
dimensionalmodels,it is often expedientto use an implicit EiCJ•2
• -[-FiC•+ • + GiC•.•• -•--
Ri (13)
method such as Crank-Nicolson. This method has several
noteworthy advantages.First, the Crank-Nicolson method is where
second-orderaccuratein both time and space. Second, the
one-dimensional nature of the model results in the formation
of a tridiagonal coefficientmatrix that can be solved using an
 RUNKELANDCHAPRA:
TECHNICAL
NOTE 213

As such,it is not possibleto solve explicitly for the depen-

At
((AD)i-
Fi= 1+'-•-' 1,i
+(AD)i,i
2 +
AiAx •+qLtN
Ai dentvariable,Cj+• . In contrast,(19) is a Crank-Nicolson
approximationof an ordinary'differentialequation(ODE),
(15) whereina spatialderivativeis lacking(equation(2)). This
allowsone to solveexplicitly for the dependentvariable,
C•+l (equation (20)).It is therefore
possible
to substitute
At(•i(AD)i,i
Gi--2AlAX Ax+
1.) (16) (20)into (13),therebyeliminating
decouples
C•+1. This effectively
the Crank-Nicolsonexpressions.
One may easily
envisionother setsof mixed equations(ODEs and PDEs)
where this procedureis equally applicable.
R,= +-5- C,c,.,cs, Decoupling of the transientstorageequationsproceedsas
follows.In (20)the storageconcentrationis a functionof two
knownquantities, Cj andC•, andoneunknown quantity,
+
qLIN
C•+ • + a
Ai C{+
1) (17) Cj+l . Substitution
sion for R:
of (20) into (17)providesa newexpres-
In developing(13) for each of the segmentsin the stream
network, a set of linear algebraic equationsis produced.
Theseequationsare solved simultaneouslyto obtain the
in-stream
soluteconcentration,
segments.
A hypothetical
Cj+• , in eachof thestream
systemof equations representinga
R}=C{+'•-
H[C, At
{
Cr,Cs, ' + Ai C{+' ..]jqLIN
five-segment
networkis shownas follows:

F• G• 'C{+ 1 R1
+a
Although
[(2-y-AtAs)C,+y(C,+
2+ Y+ AtAs (22)
R' containsan unknownquantity,(22)is a much
F2 G2
E3 F3 G3
C•+11 R2
C•+ = R3
moreconvenientexpressionthan (17). The unknownquan-
(18) tity is nowCj+l, a variablethat alreadyappearson the

E2E5
F5
•,C•
+11
R5E4 F4 G4 C•+ R4

The conceptspresentedin the precedingparagraphs

are
left-hand side of (13). We can therefore move the term
involving
Cj+l to theleft sideof (13),creating
sions for F and R:
newexpres-

alsoapplied
to thestorage
zoneequation
(equation
(2)).This
resultsin the following Crank-Nicolson equation:
At
[(AD
)i-•,i+(AD
)i,i
+1qLIN
At = • 1f[:(Ci- Cs)- XsCs1,+1 +a 1 2+3,+AtAs/
+ a•ss
(Ci-Cs)
- XsCs (19)R"i=
CS•
+'•- H[C,Cœ,
Cs, + Ai At
{ ...]jqLI
$CJL+
1
In contrastto the streamequation,(19) may be solved
explicitly
forthevariable
ofinterest,
C•+•. Thisyields

+
(2-- 'y- AtAs)CJs
+ T(C•+ Cf+1)
(20)
+a[.(2-•'-'tXs)Cis+•
(24)
2+T+AtA s
,

BecauseR" involvesonly known quantities,(13) can be

2+ •,+AtA s
solvedindependentlyfor thein-stream soluteconcentration,
where Cj+l . Havingsolved(13), the storagezoneequation(equa-
'y = a AtA/As
tion(20))becomes
afunction
ofthree
known
quantities,
(21) Cj, and Cj+l . We have thus decoupled
C•,
the governing
Crank-Nicolsonexpressions.
DECOUPLING
OF THE STREAMAND STORAGE
ZONE EQUATIONS
THOMAS ALGORITHM
Equations(13)and(20)appear to be a setof coupled
equationsdueto the presence of an unknown quantity, Asgivenby (!8), application of theCrank-Nicolson pro-
C•+1, ontheright-handsideof (13).(Recall thattheright- cedureresultsin theformationof a linearsystemof algebraic
handsideistocontainonlyknownquantities.) Thiscouplingequations:
suggestsaniterativesolution
technique whereby (13)and [M]{C} = {R} (25)
(20)aresolvedin sequence untilsomedesired levelof
convergenceis obtained
[Jackman et al., 1984].
Thisitera- where
tivepredictor-corrector
approach isinefficientin that(13)
and(20)aresolvedmorethanonceduringeachtimestep. [M] tridiagonal coefficient
matrixof dimension
N byN'
Fortunately,
decouplingis easilyachieved
by notinga {C} vectoroflength
concentrations;
N representing
theunknownsolute
fundamentaldifference
betweenthe two equations.
First,
(13)isa Crank-Nicolson
expression differential{R} forcing
forapartial function
vectoroflength N, asgivenby(24);
N numberof segmentsin the streamnetwork.
equation(PDE)containing
spatial
derivatives
(equation
(1)).
214 RUNKEL AND CHAPRA: TECHNICAL NOTE
Due to the tridiagonal nature of matrix [M], (25) may be
solved for {C} using the Thomas algorithm [Thomas, 1949].
This approach exploits the tridiagonal structure of [M] by
eliminating useless operations on zero elements. Although
this leads to great computational savings, the algorithm is
frequently presented in a format that confoundsoperations
on the coefficient matrix [M] with those on the fight-hand-
side vector {R} [e.g., Cheney and Kincaid, 1985;Press et al.,
1986]. This leads to redundant computationswhen applied to
cases involving an invariant coefficient matrix [M] and
multiple right-hand-side vectors.
Increased efficiency can be obtained by formulating the
Thomas algorithm as an LU decomposition method [Chapra
and Canale, 1988; Burden and Faires, 1988]. This method
decomposes the coefficient matrix into "lower" and "up-
per" diagonal matrices. This "decomposition" is followed
by "substitution" steps involving {R} that provide the solu-
tion for (C}.
The primary advantage of the LU decomposition ap-
proach is the ability to efficiently evaluate multiple fight-
hand side vectors ({R}). Because the first step, decomposi-
tion, involves only the coefficient matrix, [M], it need not be
repeated for each vector (R}. As a result, solutions for
multiple right-hand side vectors may be obtained using a
single decomposition step in conjunction with multiple sub-
stitution steps.
For the case at hand, there are multiple fight-hand side
vectors, as {R} is a function of the time-varying solute
concentrations. Given a steady flow regime, the coefficient
matrix remains constant throughout the simulation. A de-
composition step is therefore not required for each time step.
This considerablyreduces the number of operationsrequired
to complete a given simulation.
For conservative substances, the coefficient matrix is a
function of the model's physical parameters, i.e., [M] is not
specific to a given solute. Due to this solute independence,
the decomposition phase for the Thomas algorithm is com-
pleted only once for each set of physical parameters (i.e.,
given steady flow conditions, only one decompositionstep is
required for the entire simulation). A substitution phase,
meanwhile, is required for each solute at each time step, as
{R• is a function of the solute concentrationsat the current
time level (see equation (24)).
Unlike the conservative case, the coefficient matrix for
nonconservative solutes is a function of both physical and
chemical parameters. Matrix decomposition is therefore
required for each solute being modeled, as the values of the
chemical parameters vary between solutes. For steady flow
regimes, the number of decomposition steps equals the
number of solutes. As with conservative substances, the
substitution step is required for each solute at each time
step.
In summary, the solution of (25) is dependenton the types
of solutesbeing modeled. Specifically, the coefficientmatrix
is solute-independentfor conservative substances,while it is
solute-specificfor nonconservative solutes.
BENCHMARK RUNS
In order to test the relative efficienciesintroducedby the Fig. 1. Benchmarkruns for versions1-3. Version 1: coupled
foregoingmethods,three transient storagecodes were de- equations
equationsandcomplete
veloped. In the first version, the governingequationsre- equationswith the LU decomposition
mained coupled and both steps of the Thomas algorithm rithm.
TABLE 1. Simulation Parameters for Benchmark Runs
Parameter Value
Number of solutes 5
Type of solute conservative
Flow regime steady
Integration time step, h 0.01
Simulation period, h 30
Number of segments 500
Segmentlength, m 1
were completedat eachtime step. For the secondversion,
the transport equations were uncoupled as describedin the
precedingtext. A third and final versionincludedthe decou-
pied approachas well as the LU decompositionformulation
of the Thomas algorithm.
Using the three computer codes, a series of benchmark
runs were conducted. Simulation parameters for the bench-
mark runs are shown in Table 1. In each run, the transportof
five conservativeconstituentswas simulatedunder steady
flow conditions (i.e., Q, A, q t.•N and C r were time invari-
ant). Solute concentrations were determined for a 30-hour
period using an integration time step of 0.01 hours. The
500-m stream was modeled as a linear reach composedof
l-m segments. All runs were completed on a SUN Sparc2
workstation.
Figure I summarizes the results from the benchmark
simulations. Two conclusions may be drawn from the figure.
First, judicious use of the Thomas algorithm leads to a small,
but not insignificant, decrease in run time. Second, dec0u-
pling of the transport equations leads to a significantde-
crease in computational expense. This decrease is directly
attributable to the fact that decoupling eliminates the need
for the iterative approach in which the Crank-Nicols0n
equations are solved more than once during each time step.
Given the system configuration and the parameters chosen
for the benchmark runs, the iterative approach converges
after two iterations.As such,the decouplingresultsin a 50%
decrease in run time. It is important to note that situations
may arise in which more than two iterations would be
required for the iterative scheme. In this instance the decou-
"Version
!. ':: Ve:rSion-2....
::"::i:::
'Version.3
andcomplete
Thomasalgorithm. Version2: uncoupled
Thomasalgorithm. Version3: uncoupled
form of the Thomasalgo-
 RUNKEL
ANDCHAPRA:
TECHNICAL
NOTE 2t5

p!ingwill leadto an evengreaterdecrease

in run time. REFERENCES
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Acknowledgments.This work was carried out as part of a S.C. Chapraand R. L. Runkel, Centerfor AdvancedDecision
agreementwith the United StatesGeologicalSurvey Supportfor Water and Environmental
cooperative Systems,Universityof
(USGS)in Denver,Colorado.Fundingfor theworkwasprovidedby Colorado,CampusBox 428, Boulder,CO 80309.
theUSGSToxic Substances HydrologyProgram.The authorswish
to thankKennethBencala,RobertBroshears,BriantKimball,Pete
Loucks,DianeMcKnight,andPedroRestrepofor theirreviewof
thisdocument
andtheirinputduringsoftwaredevelopment.
Finally, (Received June 1, 1992;
theauthors
wishto acknowledge
two anonymous reviewers
fortheir revised August 31, 1992;
constructivecomments on this manuscript. acceptedSeptember16, 1992.)

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