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Ind. Eng. Chem. Res. 2000, 39, 3308-3313

A New Criterion for Modeling Distillation Column Data Using Commercial Simulators
N. S. Yang and K. T. Chuang*
Department of Chemical and Material Engineering, University of Alberta, Edmonton, Alberta, Canada T6G 2G6

Mike Resetarits
UOP Process Equipment, Tonawanda, New York 14150

Commercial distillation column simulators have become essential tools for engineers who design, troubleshoot, and evaluate distillation units. One area that needs to be improved is the procedure for fitting field data to a simulation model, which is essential in evaluating the mass transfer efficiency of existing units. The impact of the matching criterion, the methodology whereby computer-calculated values are compared against field-measured values during a trial and error procedure, on the perceived efficiency of a distillation column is demonstrated by two industrial cases. It has been shown that the commonly applied matching criteria often give questionable and inaccurate results. A new matching criterion is therefore developed to assist with the task. In this method, the objective function to be minimized in the data fitting is the sum of errors regarding the perceived efficiencies at the top, middle, and bottom locations. The calculation of the objective function can be programmed and incorporated into simulation software packages. For example, Pro-II offers CALCULATOR FUNCTION with the FORTRAN programming language. This gives an additional advantage of saving large amounts of time, especially when multicomponent data fitting is involved.
1. Introduction Fundamental models exist for predicting the efficiencies of distillation columns equipped with packing and trays.1,2 Those models include mathematical representations of hydraulic and mass transfer conditions. To corroborate such models, data need to be obtained from industrial and pilot plant distillation columns. Those data then need to be analyzed with software packages that determine what number of theoretical plates (NTPs) is being generated by the column internals. Unfortunately, the resolution of the data into NTPs is not straightforward and is very open to interpretation. This paper presents a new criterion that can be used to objectively and accurately determine the NTPs being exhibited by an operating distillation column. Distillation column simulation work is regarded as part science and part art, and its success is largely dependent on personal experience. It was previously shown that the VLE data predicted by commercial simulation packages may not be accurate and different commercial software packages could give surprisingly different results.3 Although this problem can be partly overcome by checking the VLE model of the simulation software against the laboratory data, the matching criterion selected by the distillation engineer might exhibit an even greater impact on the simulation results. Even when using caution, different people could produce different efficiency results with the same simulator and with the same thermodynamic model, simply because of the different matching criteria being used to fit the plant distillation data.
* To whom correspondence should be addressed. Fax: (780)492-2881. E-mail: KarlT.Chuang@ualberta.ca.

Four types of matching criteria are commonly used in determining the efficiency, or number of theoretical plates, being exhibited by a distillation column. I. Tabular comparisons attempting to minimize the differences between the calculated and measured variables at various column locations. These variables can be temperature, pressure, concentration, reflux ratio, etc. This is the most frequently used method. It may also be the only method available when the parameters to be fitted are not of the same type. For example, the parameters to be matched with a distillation column simulation are sometimes the temperatures at the top and bottom and the concentrations at the middle. For such a comparison, it is difficult to define an objective function to be minimized. The accuracy of such data fitting is sometimes very limited. II. Least-squares method to identify the minimum of the concentration differences between the simulationcalculated and measured values at the top, middle, and bottom. This criterion is similar to that employed for general regression-type curve fitting by the leastsquares method. For example, the NTP could be obtained by specifying the bottom product rate and the reflux rate and then matching the measured compositions at the column top, middle, and bottom with the simulated values by minimizing the following objective function,

min f )

(xi,cal - xi,exp)j2 i,j

(1)

where i is the index of tested key components, j is the index of column positions (top, middle, and bottom), xi,cal is the composition of component i calculated by simulation, and xi,exp is the composition of component i measured in the field.

10.1021/ie990821g CCC: $19.00 2000 American Chemical Society Published on Web 08/06/2000

Ind. Eng. Chem. Res., Vol. 39, No. 9, 2000 3309

Table 1. Feed, Distillate, and Bottoms Concentrations for Deisopentanizer component top feed bottom NC4 (wt %) 0.600 0.139 0 IC5 (wt %) 89.684 38.83 26.485 2BT1 (wt %) 0.732 0.421 0.327 NC5 (wt %) 8.726 46.85 54.27 2BT2 (wt %) 0.258 1.523 1.719 22DMB (wt %) 0 1.617 2.317 CYP (wt %) 0 1.208 1.409 23DMB (wt %) 0 1.29 1.849 2MP (wt %) 0 5.857 8.394 3MP (wt %) 0 2.254 3.231

Table 2. Main Operating Conditions for Deisopentanizer reflux rate (L/min) 260.7 feed (L/min) 129 top (L/min) 24 bottom (L/min) 105 T(reflux) (C) 48 P (kg/cm2) 3.54 T(top) (C) 69

Table 3. Effect of Data-Matching Criterion on Exhibited NTP no. 1 2 3 4 5 simulation criterion measured criterion I criterion II criterion III criterion IV new criterion (V) concentration of IC5 (wt %) distillate middle bottoms 89.68 89.79 89.55 89.69 88.87 88.87 48.76 47.86 47.61 47.68 46.32 46.32 26.48 26.25 26.30 26.29 26.46 26.46 concentration of NC5 (wt %) distillate middle bottoms 8.73 8.68 8.91 8.86 9.56 9.56 45.27 44.54 44.73 44.67 45.96 45.96 54.27 56.22 56.17 56.19 56.02 56.02 NTP/feed location 45/18 43/18 50/18 28/18 28/18

III. Least-squares method to find the minimum summed percentage errors of the concentration differences between the calculated and measured values at the top, middle, and bottom. When the concentration of a component is small, the percentage concentration errors should make more sense. In this case, the matching criterion can be expressed by the following objective equation:

min f )

i,j

100

[(

xi,cal - xi,exp xi,exp

)]
2 j

(2)

IV. Minimize the concentration differences between the simulation-calculated and field-measured values at the top and bottom while ensuring that the field-measured concentrations of key components at the middle are between the calculated concentrations of the feed tray and the tray above it. Sensitivity analyses of test data often show that the perceived NTP is often very sensitive to the middle composition of the key components. The commonly applied objective function of eq 1 is questionable in such cases since that function puts the same emphasis on each of the key components and at each of the three sampling locations. This matching criterion actually puts more weight on the middle compositions. It can be expressed by the following equations,

min f )

[(xi,cal - xi,exp)top2 + (xi,cal - xi,exp)bot2] i

simulation objective was to determine the number of theoretical plates (NTP) exhibited by this column. On the basis of the test data, simulations were conducted using the commercial simulator PROVISION (PRO/II ver. 4.1). The thermodynamic and physical properties were calculated by PRO/II using the PengRobinson (PR) vapor-liquid equilibrium model. The NTP exhibited by the packing was obtained by specifying the column top product rate and the reflux rate and by matching the measured compositions to their simulation counterparts. For this case, the column has packing heights of 14.2 m in the rectifying section and 11.9 m in the stripping section. With the theoretical stage determined, the HETP could be deduced by dividing the packing height by the number of stages. The best fit gives 28 theoretical stages with the feed at stage 18, which could convert to HETP ) 789 mm in the rectifying section and 1190 mm in the stripping section. Table 3 shows the impact of the matching criterion on the calculated NTP. The first set of data was measured from the field. The data sets No. 1-5 were calculated from commercial simulation software. The middle refers to the feed tray. For this particular case, five different matching criteria give the same theoretical stage for the rectifying section. However, there are substantial differences in the stripping section that lead to a total difference of NDP up to 60%. The reasons behind this difference will now be discussed. 3. Theoretical Analysis Figure 1 shows three typical concentration profiles of distillation columns. The curve C1 has approximately a constant slope along the column. The curve C2 has a steep slope at the top and bottom of the column and is relatively flat at the middle, where the feed is introduced. The curve C3 has a steep slope at the bottom and middle of the column and is relatively flat at the top. Other composition profiles are, in fact, possible. For a concentration profile like C1, all matching criteria give similar results. The curve C2 represents the concentration profile of the sample case deisopentanizer. Since the concentration profile around the middle sampling point of the column is nearly flat, a small change in the sample composition may yield a change of a substantial number of theoretical plates.

(3)

with the constraint of

(xi,cal)feed-1 g (xi,exp)feed g (xi,cal)feed

or

(xi,cal)feed g (xi,exp)feed g (xi,cal)feed-1

2. Sample Case 1

(4)

A revamped packed distillation column of 1.06 m diameter and 26.1 m packing height in a distillation pilot plant is used to separate IC5 and NC5. Tests were carried out to evaluate the efficiency of the packing. The compositions of the feed, top, and bottom streams were carefully measured and are shown in Table 1. The main operating conditions are summarized in Table 2. The

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Figure 2. Illustration of new matching criterion. Figure 1. Typical liquid concentration profiles in a distillation column.

The resultant NTP is far more sensitive to the measured concentration at the middle of the column than at the top or bottom. The matching criteria I, II, and III put the same emphasis on the three sample compositions. Matching criterion IV puts more emphasis on the middle sample. It is expected that matching criterion IV will give more reasonable results for composition profiles such as curve 2. The NTP results with the concentration profile of curve C3 are more sensitive to the measured concentration at the top of the column, where the slope of the curve is small. None of the matching criteria (I-IV) put more emphasis on the top or bottom of the column. Therefore, highly accurate NTP results cannot be expected. All the matching criteria discussed so far are arbitrarily defined and their utility is sometimes questionable. Each is only suitable for certain types of concentration profiles. A universally applicable matching criterion, with a sound theoretical basis, needed to be developed. 4. New Matching Criteria By minimizing the concentration differences between calculated and measured values, the errors are not necessarily minimized. The NTP errors, not the summed concentration errors, should be minimized. It is therefore proposed that the following objective function be minimized in order to obtain the best fit,

f)

[|

xi1,cal - xi1,exp xi1,cal - xi2,cal

| |
+

xim,cal - xim,exp xim,cal - xi(m-1),cal

xib,cal - xib,exp xib,cal - xi(b-1),cal

|]

(5)

where x is the concentration, i is the index of the tested key component (e.g., CH and 2MHX in the deisopentanizer example), m is the middle tray where the middle sampler is located, m-1 is one tray above the middle tray, 1 is the top tray, 2 is the second tray from

the top, b is the bottom tray, and b-1 is the next to the bottom tray. Here, instead of minimizing the concentration differences between the calculated and measured values, minimized is the ratio of concentration differences to concentration changes. Figure 2 illustrates this idea. The three open symbols in the figure are the measured concentrations at the top, middle, and bottom of a distillation column. The solid line is the computercalculated concentration profile. The short vertical dotted lines c1d1, c2d2, and c3d3 are the calculatedversus-observed differences at the top, middle, and bottom, respectively. Suppose the lengths of these lines are approximately the same. The concentration change between the mth plate and (m-1)th plate is represented by line b2d2. Therefore, the ratio of c2d2 to b2d2, or (xim,cal - xim,exp)/(xim,cal - xi(m-1),cal), denotes the fractional error between the measured value and the calculated value in terms of fractional number of theoretical plates, which in this case is about 0.7 plates. Similarly, (xi1,cal - xi1,exp)/xi1,cal - xi2,cal), the fractional error at the top, is about 0.3 plates and (xib,cal - xib,exp)/ (xib,cal - xi(b-1),cal), the fractional error at the bottom, is over 3 plates! Although the errors are similar in terms of concentration differences, they are substantially different in terms of theoretical plates. The compositions of eq 5 could be replaced by other measured and calculated parameters, such as temperature. Additionally, different variables could be employed in the same objective function, e.g., temperature at the top and concentration at the bottom. As long as the field measurements of the parameters are accurate, the same stage results should be expected whether temperatures or concentrations or both are applied as the matched parameters. This ability-to-mixvariables feature offers additional advantages over other conventional matching criteria and will be illustrated in sample case 2. Most commercial software packages provide a utility module for performing programmed calculations and using the information from the flowsheet to transfer the results to other unit operation modules and streams. The objective function of eq 5 can easily be programmed and incorporated with other calculations. The results of the objective function calculations as well as the concentration ratios would be shown in the simulation

Ind. Eng. Chem. Res., Vol. 39, No. 9, 2000 3311

Table 4. Feed, Distillate, and Bottoms Composition for Naphtha Splitter no. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 component NC4 IC5 NC5 2MP n-hexane MCP CH 2MHX 3MHX n-heptane ECP toluene 2MHP 3MHP n-octane feed (wt %) 0.297 1.96 3.13 1.41 3.38 3.01 3.06 2.13 5.49 4.45 8.87 0.545 2.1 4.44 55.72 top (wt %) 2.552 16.845 26.848 12.105 27.213 13.76 0.638 0.015 0.023 bottom (wt %)

0.238 1.959 3.374 2.414 6.209 5.036 10.043 0.617 2.381 5.03 62.699

Figure 3. Comparison of concentration profiles for different matching criterion.

results. When the results from different simulations are compared, the best fit would be obtained. Although the new matching criterion looks a little more complicated compared to the other matching criteria, it is actually time-saving and more reliable, if it is programmed into the software packages. When the new matching criterion (V) is applied to sample case 1, the resultant NTP is 28 and the perceived theoretical feed point is at theoretical plate 18. These plate results are the same as those using matching criterion IV. The concentration profiles for NC5, a key component in sample case 1, are shown in Figure 3. Their shape is similar to curve C2 in Figure 1. Therefore, it is not unexpected that criterion IV gave reliable results since, in this sample case, the simulation results are sensitive to the middle concentration difference. Matching criterion IV requires that the field-measured concentrations of the key components at the middle be between the simulation concentrations of the feed tray and those of the tray above it. This condition can be expressed in the following mathematical form:

the top, middle, and bottom of the column. For sample case 1, the calculated minimized objective function was f ) 2.95. This was easily broken down to (xi1,cal - xi1,exp)/ (xi1,cal - xi2,cal) ) 1.4 at the top of the column, (xim,cal xim,exp)/(xim,cal - xi(m-1),cal) ) 1.03 at the middle, and (xib,cal - xib,exp)/(xib,cal - xi(b-1),cal) ) 0.52 at the bottom. The fit error is slightly higher at the top of the column. For an industrial distillation column, the flow rates and compositions of the feed, distillate, and bottoms can usually be obtained. However, the field concentrations near the middle of the column are not usually available. In this case, other field data such as temperatures may be obtained and used to determine NTP and theoretical feed location. The following sample case demonstrates the superiority of the proposed matching criterion in dealing with such a problem. 5. Sample Case 2 The feed and product compositions and key operating conditions of a commercial naphtha splitter of 3.66 m diameter and 22 m packing height are listed in Tables 4 and 5. Feed enters at the center of the packed column with a packing height of 11 m in the rectifying section and 11 m height in the stripping section. The key components are CH and 2MHX. Simulation work was performed to determine the NTP in the rectifying and stripping sections of the splitter. Matching criteria II, III, and IV were obviously not applicable due to the absence of sample concentrations near the middle of the column. In this case, however, the temperature at the middle of the column was available and was used as a matching parameter. Both matching criterion I and the new matching criterion are applicable. Matching criterion I was checked first. Table 6 lists simulation results for different NTPs and theoretical feed locations. The results show that the concentrations of CH and 2MHx at the bottom are insensitive to the number of theoretical plates. Fitting is therefore effected by focusing on the following three parameters: (i) Concentrations of CH at the top of the column; (ii) concentration of 2MHx at the top of the column; (iii) temperature at the middle of the column. It can be seen in Table 6 that simulation 1 matches the middle temperature best, simulation 2 matches the top 2MHx concentration best, and simulation 3 matches the top CH concentration best, while simulations 4-6 represent the compromise cases. It is difficult to determine by visual comparison which simulation matches the test data best. On the other hand, with

xim,cal - xim,exp xim,cal - xi(m-1),cal < 1

(6)

However, this condition may not always be achieved, especially when there is a big concentration difference between the feed and the fluids inside the column at the feed location. It is often difficult to get representative samples in industrial columns. The fluids inside the column may not be well mixed with the feed. This may impose an error larger than one theoretical plate at the middle of the column. Any attempt to force the simulation concentration to fit condition (6) may cause fitting errors at the top and/or bottom of the column. It is not expected, however, that matching criterion IV is applicable to concentration profiles such as C3 in Figure 1. As for the proposed new matching criterion, it is appropriate for all the curves of Figure 1 since this new method purposely and specifically minimizes the errors in theoretical plate numbers. The proposed matching criterion offers the additional advantage of providing the fit error in terms of NTP at

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Table 5. Key Operating Conditions for Naphtha Splitter reflux (m3/h) 149.77 feed (m3/h) 137.45 top (m3/h) 17.5 bottom (m3/h) 119.95 reflux temp. (C) 49.16 top press (kg/cm2) 2.2064 top tray temp. (C) 66 middle tray temp. (C) 117 bottom tray temp. (C) 140

Table 6. Comparison of Simulation Results to the Field Data theoretical feed location/ NTP measured values 13/34 13/26 16/34 13/36 13/38 13/40 concentration of CH (wt %) top bottom 0.638 0.923 1.36 0.613 0.879 0.849 0.829 3.374 3.34 3.278 3.34 3.34 3.34 3.34 concentration of 2MHX (wt %) top bottom 0.015 0.0110 0.0152 0.0031 0.0106 0.0103 0.0101 2.414 2.415 2.415 2.416 2.41 2.41 2.42 temperature (C) middle bottom tray 117 117.1 119 118.3 116.8 116.6 116.3 140 0.561 0.861 2.65 0.548 0.560 0.575 objective function (eq 5)

no. 1 2 3 4 5 6

top tray 66

Table 7. Comparison of Calculated and Measured Parameters Simulation No. 4 concentration of 2MHX (wt %) no. top tray 2nd tray (m-1)th tray mth traya (b-1)th trayb bottom tray
a b

concentration of CH (wt %) measured 0.638 calculated 0.879 1.615 9.945 7.045 5.574 3.342

temperature (C) measured 66 117 140 calculated 46 79 106.9 116.8 144 149

measured 0.015

calculated 0.0106 0.028 2.803 2.557 3.4 2.415

2.414

3.374

m, middle. b, bottom.

Table 8. Components of Eq 5 for Simulation 4 of Example Case 2

no. 1 2 3 4 5 6

theoretical feed/NTP 13/34 13/26 16/34 13/36 13/38 13/40

xi1,cal - xi1,exp xi1,cal - xi2,cal

xib,cal - xib,exp xib,cal - xi(b-1),cal

CH 0.310 0.598 0.137 0.267 0.234 0.211

2MHX 0.220 0.00865 2.382 0.251 0.274 0.295

CH 0.0169 0.0439 0.0174 0.0143 0.0125 0.0113

2MHX 0.00111 0.00103 0.00212 0.00011 0.00107 0.00101

Tim,cal - Tim,exp Tim,cal - Ti(m-1),cal

0.118 0.210 0.137 0.0152 0.0376 0.0565

objective function (eq 5) 0.561 0.864 2.660 0.548 0.560 0.575

the new matching criterion one can easily show that simulation 4 gives the best fit since the calculated objective function is a minimum. The corresponding HETPs are 846 mm for the rectifying section and 478 mm for the stripping section. Comparing the simulation-calculated values with the field data, one may think that the fitting is poor for simulation 4 since the errors associated with CH and 2MHx concentrations at the top and bottom are 38% and 29%, respectively. However, the proposed matching criterion suggests that this comparison is overly simplistic and that the simulation-calculated concentration around the neighboring trays also need to be compared. Table 7 shows the comparison. Using the concentrations of 2MHx as an example, it can be seen that although the concentration difference at the top tray between the calculated and measured values looks big, the calculated concentration difference between the first and second tray is even bigger. As a result, the fit error is reasonably small: (xi1,cal - xi1,exp)/(xi1,cal - xi2,cal) ) 0.25 plates. This situation is exhibited in Figure 4 where the concentration profiles of the key components of simulation 4 are illustrated. Recently, Kister et al.4 pointed out that the sensitivity analysis is the key to a successful simulation and concluded that the matching effort should be focused on the parameters that show the most sensitivity to a change in NTP. Such sensitivity tests are usually time-consuming and often neglected by novice simula-

Figure 4. Concentration profile sample case 2.

tion operators. One of the great advantages of the proposed method is that an equivalent sensitivity test is actually automatically included. As a matter of fact, the proposed method offers a quantitative evaluation of the sensitivity. For example, the values of each major (absolute value) component in eq 5 are listed in Table 8 for several simulations of sample case 2. The matching

Ind. Eng. Chem. Res., Vol. 39, No. 9, 2000 3313

Table 9. Objective Function by Fitting the Concentrations of Three Components simulation no. feed/NTP objective function (eq 5) 1 13/34 0.797 2 13/26 0.971 3 16/34 5.88 4 13/36 0.778 5 13/38 0.80 6 13/40 0.832

3. An objective, mathematical, and accurate method by which field temperatures and a multiplicity of compositions can be matched (with a computer program) simultaneously. 4. An equation that can be programmed into a software package to improve the accuracy with which NTP determinations can be effected. Nomenclature
f ) objective function x ) concentration ) parameter to be matched Subscripts i ) index of tested key components (e.g., CH and 2MHX) m ) middle tray where middle sampler is located m-1 ) one tray above the middle tray 1 ) first, or top tray 2 ) second tray from top b ) bottom tray b-1 ) second tray from bottom Chemical Symbols CH ) cyclohexane CYP ) cylopentane ECP ) ethylcyclopentane IC5 ) isopentane MCP ) methylcyclopentane NC4 ) n-butane NC5 ) n-pentane 2BT1 ) 2-methyl-1-butene 2BT2 ) 2-methyl-2-butene 2MHP ) 2-methylheptane 2MHX ) 2-methylhexane 2MP ) 2-methylpentane 3MHP ) 3-methylheptane 3MHX )3-methylhexane 3MP ) 3-methylpentane 22DMB ) 2,2-dimethylbutane 23DMB ) 2,3-dimethylbutane

errors for both CH and 2MHx at the bottom of the column do not change much with changing NTP/feed location and they are at least 1 order of magnitude less than the total value of the objective function. These results show that the bottom concentrations of both CH and 2MHx are not sensitive to the NTP. These errors contribute little to the total value of the objective function and are automatically discounted in the calculations. Therefore, sensitivity tests may not be necessary if the proposed matching criterion is used. To improve the accuracy of the fitting of field data with a simulator, the proposed method can easily be expanded to include as many parameters as one likes. For instance, for sample case 2, instead of matching the concentrations of two key components, the objective function in eq 5 can include more components without significantly increasing calculation efforts. The results after matching three components (CH, 2MHx, and 3MHx) for case 2 are illustrated in Table 9. Again, simulation 4 gives the best fit, which is in agreement with objective function results when the function contained only two components. The proposed method can also be applied for the cases where the stage efficiency is changing along the distillation column as long as the commercial softwares can calculate concentrations profile with a rate-based model. In such circumstances, the term (xim,cal - xim,exp)/ (xim,cal - xi(m-1),cal) in eq 5 will denote the fractional error between the measured value and the calculated value in terms of fractional number of real plates. One of the potential advantages of the proposed method is that it can be incorporated into some commercial simulation packages. The best fit could then be obtained in one step without the tedious and often misleading trial-and-error procedure. It would, in fact, be beneficial to the distillation community if the simulation software companies would someday add this new objective function to their packages. Conclusions A new objective function is proposed for distillation engineers who are attempting to model field data using a simulation software package. This objective function will aid in the accurate determination of the number of theoretical plates being exhibited by the distillation column. It is sound theoretically and it provides the following: 1. Information regarding the sensitivity of the parameters to be matched, so that additional sensitivity tests for these parameters may not be needed. 2. Information regarding measured-versus-simulated errors for certain parameters at certain locations. This may prove useful when diagnosing and trouble shooting a distillation column.

Literature Cited
(1) Chan, H.; Fair, J. R. Prediction of Point Efficiencies on Sieve Trays. Ind. Eng. Chem. Process Des. Dev. 1984, 23, 814. (2) Garcia, J. A. Fundamental Model for the Prediction of Distillation Sieve Tray Efficiency: Hydrocarbon and Aqueous Systems. Ph.D. (Philosophy) Dissertation, The University of Texas at Austin, May 1991. (3) Yang, N. S.; Xu Z. P.; Chuang K. T.; Resetarits M. Determination of Number of Theoretical Plates in Distillation Column with Commercial Simulation SoftwaresA Refinery Case Study. Hydrocarbon Process. 1999, Aug, 109. (4) Kister, H. Z.; Brown E.; Sorensen K. Sensitivity Analysis Is Key to Successful DC5 Simulation. Hydrocarbon Process. 1998, Oct, 124.

Received for review November 15, 1999 Revised manuscript received May 24, 2000 Accepted June 16, 2000

IE990821G