NOTE: The files available here are "preprint" versions which are not necessarily exactly the same as the final published versions. For reprints of the final published versions, contact Professor Stadtherr at markst (at) nd.edu, or use the DOI links below.

Y. Lin, J. A. Enszer and M. A. Stadtherr, "Enclosing All Solutions of Two-Point Boundary Value Problems for ODEs," Comput. Chem. Eng., in press (2008).  [preprint][DOI]

Z. K. Lopez-Castillo, S. N. V. K. Aki, M. A. Stadtherr, and J. F. Brennecke, "Enhanced Solubility of Hydrogen in CO₂-Expanded Liquids," Ind. Eng. Chem. Res., 47, 570-576 (2008). [DOI]

L. D. Simoni, Y. Lin, J. F. Brennecke and M. A. Stadtherr, "Modeling Liquid-Liquid Equilibrium of Ionic Liquid Systems with NRTL, Electrolyte-NRTL, and UNIQUAC," Ind. Eng. Chem. Res., 47, 256-272 (2008).  [preprint] [DOI]

A. Chapeaux, L. D. Simoni, M. A. Stadtherr and J. F. Brennecke, "Liquid Phase Behavior of Ionic Liquids with Water and 1-Octanol and Modeling of 1-Octanol/Water Partition Coefficients," J. Chem. Eng. Data, 52, 2462-2467 (2007).  [DOI]

Y. Lin and M. A. Stadtherr, "Guaranteed State and Parameter Estimation for Nonlinear Continuous-Time Systems with Bounded-Error Measurements," Ind. Eng. Chem. Res., 46, 7198-7207 (2007). [preprint][DOI]

L. D. Simoni, Y. Lin, J. F. Brennecke and M. A. Stadtherr, "Reliable Computation of Binary Parameters in Activity Coefficient Models for Liquid-Liquid Equilibrium," Fluid Phase Equilib., 255, 138-146 (2007).  [preprint][DOI]

C. R. Gwaltney, W. Luo and M. A. Stadtherr, "Computation of Equilibrium States and Bifurcations Using Interval Analysis: Application to Food Chain Models," Ecological Modelling, 203, 495-510 (2007).  [preprint][DOI]

Y. Lin and M. A. Stadtherr, "Deterministic Global Optimization of Nonlinear Dynamic Systems," AIChE Journal, 53, 866-875 (2007).  [preprint][DOI]

Y. Lin and M. A. Stadtherr, "Validated Solutions of Initial Value Problems for Parametric ODEs," Appl. Numer. Math., 58, 1145-1162 (2007).  [preprint][DOI]

C. R. Gwaltney and M. A. Stadtherr, "Reliable Computation of Equilibrium States and Bifurcations in Ecological Systems Analysis," Comput. Chem. Eng., 31, 993-1005 (2007).  [preprint][DOI]

Y. Lin and M. A. Stadtherr, "Deterministic Global Optimization for Parameter Estimation of Dynamic Systems," Ind. Eng. Chem. Res., 45, 8438-8448 (2006).  [preprint][DOI]

Z. K. Lopez-Castillo, S. N. V. K. Aki, M. A. Stadtherr, and J. F. Brennecke, "Enhanced Solubility of Oxygen and Carbon Monoxide in CO₂-Expanded Liquids," Ind. Eng. Chem. Res., 45, 5351-5360 (2006).  [DOI]

A. E. Ayala, L. D. Simoni, Y. Lin, J. F. Brennecke and M. A. Stadtherr, "Process Design Using Ionic Liquids: Physical Property Modeling," Computer-Aided Chemical Engineering, 21, 463-468 (2006).  [preprint]

Y. Lin and M. A. Stadtherr, "Validated Solution of ODEs with Parametric Uncertainties," Computer-Aided Chemical Engineering, 21, 167-172 (2006).  [preprint]

Y. Lin and M. A. Stadtherr, "Validated Solution of Initial Value Problems for ODEs with Interval Parameters," Proceedings of 2nd NSF Workshop on Reliable Engineering Computing (Eds., R. L. Muhanna and R. L. Mullen), Savannah, GA, February 22-24, 2006.  [preprint]

Y. Lin, C. R. Gwaltney and M. A. Stadtherr, "Reliable Modeling and Optimization for Chemical Engineering Applications: Interval Analysis Approach," Reliable Computing, 12, 427-450 (2006). [preprint][DOI]

G. Xu, W. D. Haynes and M. A. Stadtherr, "Reliable Phase Stability Analysis for Asymmetric Models," Fluid Phase Equilib., 235, 152-165 (2005).  [preprint][DOI]

Y. Lin and M. A. Stadtherr, "Deterministic Global Optimization of Molecular Structures Using Interval Analysis," J. Comput. Chem., 26, 1413-1420 (2005).  [preprint][DOI]

S. Ulas, U. M. Diwekar, and M. A. Stadtherr, "Uncertainties in Parameter Estimation and Optimal Control in Batch Distillation," Comput. Chem. Eng., 29, 1805-1814 (2005).  [DOI]

Y. Lin and M. A. Stadtherr, "Locating Stationary Points of Sorbate-Zeolite Potential Energy Surfaces Using Interval Analysis," J. Chem. Phys., 121, 10159-10166 (2004).  [preprint][DOI]

C. R. Gwaltney, M. P. Styczynski and M. A. Stadtherr, "Reliable Computation of Equilibrium States and Bifurcations in Food Chain Models," Comput. Chem. Eng., 28, 1981-1996 (2004).  [preprint][DOI]

Y. Lin and M. A. Stadtherr, "LP Strategy for Interval-Newton Method in Deterministic Global Optimization," Ind. Eng. Chem. Res., 43, 3741-3749 (2004).  [preprint][DOI]

Y. Lin and M. A. Stadtherr, "Advances in Interval Methods for Deterministic Global Optimization in Chemical Engineering," J. Global Optimization, 29, 281-296 (2004).   [preprint][DOI]

L. S. Belvèze, J. F. Brennecke and M. A. Stadtherr, "Modeling of Activity Coefficients of Aqueous Solutions of Quaternary Ammonium Salts with the Electrolyte-NRTL Equation," Ind. Eng. Chem. Res., 43, 815-825 (2004).  [preprint][DOI]

G. I. Burgos-Solórzano, J. F. Brennecke and M. A. Stadtherr, "Solubility Measurements and Modeling of Molecules of Biological and Pharmaceutical Interest with Supercritical CO₂," Fluid Phase Equilib., 220, 55-67 (2004).  [preprint][DOI]

G. I. Burgos-Solórzano, J. F. Brennecke and M. A. Stadtherr, "Validated Computing Approach for High-Pressure Chemical and Multiphase Equilibrium," Fluid Phase Equilib., 219, 245-255 (2004).  [preprint][DOI]

A. M. Scurto, G. Xu, J. F. Brennecke and M. A. Stadtherr, "Phase Behavior and Reliable Computation of High Pressure Solid-Fluid Equilibrium with Cosolvents," Ind. Eng. Chem. Res., 42, 6464-6475 (2003).  [preprint][DOI]

L. A. Blanchard, G. Xu, M. A. Stadtherr and J. F. Brennecke, "Phase Behavior and Its Effects on Reactions and Processing," in Green Chemistry Using Liquid and Supercritical Carbon Dioxide (eds. J. M. Desimone and W. Tumas), Oxford University Press, pp. 3-16 (2003).  [preprint]

Y. Lin and M. A. Stadtherr, "LP-Based Strategies for Modeling and Optimization Using Interval Methods," in Proceedings Fourth International Conference on Foundations of Computer-Aided Process Operations (eds. I. E. Grossmann and C. M. McDonald), CACHE Corp., pp. 573-576 (2003).  [preprint]

C.-Y. Gau and M. A. Stadtherr, "Deterministic Global Optimization for Data Reconciliation and Parameter Estimation Using Error-in-Variables Approach," in Recent Developments in Optimization and Optimal Control in Chemical Engineering (ed. R. Luus), Transworld Research, pp. 1-17 (2002).  [preprint]

C.-Y. Gau and M. A. Stadtherr, "Deterministic Global Optimization for Error-in-Variables Parameter Estimation," AIChE J., 48, 1192-1197 (2002).   [preprint][DOI]

C.-Y. Gau and M. A. Stadtherr, "Dynamic Load Balancing for Parallel Interval-Newton Using Message Passing," Comput. Chem. Eng., 26, 811-825 (2002).  [preprint][DOI]

C.-Y. Gau and M. A. Stadtherr, "New Interval Methodologies for Reliable Chemical Process Modeling," Comput. Chem. Eng., 26, 827-840 (2002). [preprint][DOI]

J. F. Brennecke and M. A. Stadtherr, "A Course in Environmentally Conscious Chemical Process Engineering," Comput. Chem. Eng., 26, 307-318 (2002). [preprint][DOI]

G. Xu, J. F. Brennecke and M. A. Stadtherr, "Reliable Computation of Phase Stability and Equilibrium from the SAFT Equation of State," Ind. Eng. Chem. Res., 41, 938-952 (2002).  [preprint][DOI]

R. W. Maier and M. A. Stadtherr, "Reliable Density-Function-Theory Calculations of Adsorption in Nanoporous Materials," AIChE J., 47, 1874-1884 (2001).  [preprint][DOI]

B. A. Stradi, M. A. Stadtherr and J. F. Brennecke, "Multicomponent Phase Equilibrium Measurements and Modeling for the Allylic Epoxidation of trans-2-Hexen-1-ol to (2R,3R)-(+)-3-Propyloxiranemethanol in High-Pressure Carbon Dioxide," J. Supercritical Fluids, 20, 1-13 (2001).  [DOI]

B. A. Stradi, J. F. Brennecke, J. P. Kohn and M. A. Stadtherr, "Reliable Computation of Mixture Critical Points," AIChE J., 47, 212-221 (2001).  [preprint][DOI]

M. A. Stadtherr, "Interval Analysis:  Application to Chemical Engineering Design Problems," in Enclyclopedia of Optimization (eds. C. A. Floudas and P. M. Pardalos), Kluwer Academic Publishers (2001).  [preprint]

M. A. Stadtherr, "Interval Analysis:  Application to Phase Equilibrium Problems," in Enclyclopedia of Optimization (eds. C. A. Floudas and P. M. Pardalos), Kluwer Academic Publishers (2001).  [preprint]

C.-Y. Gau and M. A. Stadtherr, "Reliable Nonlinear Parameter Estimation Using Interval Analysis:  Error-in-Variable Approach," Comput. Chem. Eng., 24, 631-638 (2000).  [preprint][DOI]

C. -Y. Gau, J. F. Brennecke and M. A. Stadtherr, "Reliable Parameter Estimation in VLE Modeling," Fluid Phase Equilib., 168, 1-18 (2000).  [preprint][DOI]

S. R. Tessier, J. F. Brennecke and M. A. Stadtherr, "Reliable Phase Stability Analysis for Excess Gibbs Energy Models," Chem Eng. Sci., 55, 1785-1796 (2000).  [preprint][DOI]

R. W. Maier, J. F. Brennecke and M. A. Stadtherr, "Reliable Computation of Reactive Azeotropes," Comput. Chem. Eng., 24, 1851-1858 (2000).  [preprint][DOI]

G. Xu, A. M. Scurto, M. Castier, J. F. Brennecke and M. A. Stadtherr, "Reliable Computation of High Pressure Solid-Fluid Equilibrium," Ind. Eng. Chem. Res., 39, 1624-1636 (2000).  [preprint][DOI]

B. A. Stradi, G. Xu, J. F. Brennecke and M. A. Stadtherr, "Modeling and Design of an Environmentally Benign Reaction Process," AIChE Symposium Series, 96(323), 371-375 (2000).  [preprint]

J. F. Brennecke and M. A. Stadtherr, "A Course in Environmentally Conscious Chemical Process Design,"  Comput. Chem. Eng., 24, 1375-1380 (2000).  [preprint][DOI]

J. F. Brennecke, J. A. Shaeiwitz, M. A. Stadtherr, R. Turton, M. J. McCready, R. A. Schmitz and W. B. Whiting, "Minimizing Environmental Impact of Chemical Manufacturing Processes," Proceedings of ASEE Annual Meeting, St. Louis, MO, June, 2000.   [preprint]

K. V. Camarda and M. A. Stadtherr, "Matrix Ordering Strategies for Process Engineering:  Graph Partitioning Algorithms for Parallel Computation," Comput. Chem. Eng., 23, 1063-1073 (1999).  [preprint][DOI]

M. A. Stadtherr, "High Performance Computing:  Are We Just Getting Wrong Answers Faster?" AIChE CAST Communications, 22(1), 6-14 (1999). [HTML][preprint]

J. Z. Hua, R. W. Maier, S. R. Tessier, J. F. Brennecke and M. A. Stadtherr, "Interval Analysis for Thermodynamic Calculations in Process Design:  A Novel and Completely Reliable Approach," Fluid Phase Equilib., 158, 607-615 (1999).  [preprint][DOI]

C.-Y. Gau and M. A. Stadtherr, "Nonlinear Parameter Estimation Using Interval Analysis," AIChE Symp. Ser., 94(304), 445-450 (1999). [preprint]

J. U. Mallya, S. E. Zitney, S. Choudhary, and M. A. Stadtherr, "Matrix Reordering Effects on a Parallel Frontal Solver for Large Scale Process Simulation," Comput. Chem. Eng., 23, 585-593 (1999).  [preprint][DOI]

R. W. Maier, J. F. Brennecke, and M. A. Stadtherr, "Reliable Computation of Homogeneous Azeotropes," AIChE J., 44, 1745-1755 (1998) . [abstract][preprint][DOI]

J. F. Brennecke, J. A. Shaeiwitz, M. A. Stadtherr, R. Turton, M. J. McCready, R. A. Schmitz, and W. B. Whiting, "Minimizing Environmental Impact of Chemical Manufacturing Processes," in Proceedings of ASEE Annual Conference, ASEE (1998).

J. Z. Hua, J. F. Brennecke, and M. A. Stadtherr, "Enhanced Interval Analysis for Phase Stability: Cubic Equation of State Models," Ind. Eng. Chem. Res., 37, 1519-1527 (1998).[abstract][preprint][DOI]

J. Z. Hua, J. F. Brennecke, and M. A. Stadtherr, "Reliable Computation of Phase Stability Using Interval Analysis: Cubic Equation of State Models," Comput. Chem. Eng., 22, 1207-1214 (1998).[abstract][preprint][DOI]

B. A. Stradi, J. P. Kohn, M. A. Stadtherr, and J. F. Brennecke, "Phase Behavior of the Reactants, Products and Catalysts Involved in the Allylic Epoxidation of trans-2-Hexen-1-ol to (2R,3R)-(+)-3-Propyloxiranemethanol in High Pressure Carbon Dioxide," J. Supercritical Fluids, 12, 109-122 (1998). [abstract][DOI]

K. V. Camarda and M. A. Stadtherr, "Frontal Solvers for Process Engineering: Local Row Ordering Strategies," Comput. Chem. Eng., 22, 333-341 (1998).[abstract][preprint][DOI]

M. A. Stadtherr, "Large-Scale Process Simulation and Optimization in a High Performance Computing Environment," Proceedings of AspenWorld 97, Boston, MA, October 12-16, 1997.[abstract][preprint]

B. A. Stradi-Granados, M. A. Stadtherr, J. P. Kohn, and J. F. Brennecke, "Measurement, Modeling and Computation of the Phase Behavior of CO₂-Based Reaction Systems," in Proc. 1997 Green Chemistry and Engineering Conference, ACS, Washington, DC (1997).

J. U. Mallya, S. E. Zitney, S. Choudhary, and M. A. Stadtherr, "A Parallel Block Frontal Solver for Large Scale Process Simulation: Reordering Effects," Comput. Chem. Eng., 21, S439-S444 (1997). [abstract][preprint][DOI]

B. Stradi, J. P. Kohn, M. A. Stadtherr, and J. F. Brennecke, "Measurement and Modeling of Phase Equilibrium in a Reaction System Using Environmentally Benign CO₂," in Proc. 4th International Symposium on Supercritical Fluids, I. S. A. S. F., pp. 401-404 (1997).

J. U. Mallya, S. E. Zitney, S. Choudhary, and M. A. Stadtherr, "A Parallel Frontal Solver for Large Scale Process Simulation and Optimization," AIChE J., 43, 1032-1040 (1997). [abstract][preprint][DOI]

J. U. Mallya and M. A. Stadtherr, "A Multifrontal Approach for Simulating Equilibrium-Stage Processes on Supercomputers," Ind. Eng. Chem. Res., 36, 144-151 (1997). [abstract][preprint][DOI]

M. A. Stadtherr and J. U. Mallya, "Computational Strategies for Chemical Process Engineering Using Parallel/Vector Supercomputers," in Computational Chemistry and Chemical Engineering, eds., G. Cisneros, J. A. Cogordon, M. Castro, and C. Wang, World Scientific, pp. 377-393 (1997). [abstract][preprint]

J. Z. Hua, J. F. Brennecke, and M. A. Stadtherr, "Reliable Phase Stability Analysis for Cubic Equation of State Models," Comput. Chem. Eng., 20, S395-S400 (1996). [abstract][preprint][DOI]

H. N. Cofer and M. A. Stadtherr, "Reliability of Iterative Linear Solvers in Chemical Process Simulation", Comput. Chem. Eng., 20, 1123-1132 (1996). [abstract][DOI]

Z. Hua, J. F. Brennecke, and M. A. Stadtherr, "Reliable Prediction of Phase Stability Using an Interval-Newton Method," Fluid Phase Equilib., 116, 52-59 (1996). [abstract][preprint][DOI]

S. E. Zitney, J. Mallya, T. A. Davis, and M. A. Stadtherr, "Multifrontal vs. Frontal Techniques for Chemical Process Simulation on Supercomputers," Comput. Chem. Eng., 20, 641-646 (1996). [abstract][DOI]

C. A. Schnepper and M. A. Stadtherr, "Robust Process Simulation Using Interval Methods," Comput. Chem. Eng., 20, 187-199 (1996). [abstract][preprint][DOI]

(Invited Paper) A. B. Coon and M. A. Stadtherr, "Generalized Block-Tridiagonal Matrix Orderings for Parallel Computation in Process Flowsheeting," Comput. Chem. Eng., 19, 787-805 (1995). [abstract][DOI]

M. A. Stadtherr, C. A. Schnepper, and J. F. Brennecke, "Robust Phase Stability Analysis Using Interval Methods," AIChE Symp. Ser., 91(304), 356-359 (1995). [abstract][preprint]

S. E. Zitney, J. Mallya, T. A. Davis, and M. A. Stadtherr, "Multifrontal Techniques for Chemical Process Simulation on Supercomputers," in Proc. Fifth International Symposium on Process Systems Engineering (PSE '94) (ed., E. S. Yoon), pp.25-30, KIChE, Seoul, Korea (1994).

A. J. O'Neill, D. J. Kaiser, and M. A. Stadtherr, "Strategies for Multicomponent Equilibrium-Stage Separation Calculations on Parallel Computers," AIChE J., 40, 65-72 (1994). [abstract][DOI]

S. E. Zitney, K. V. Camarda, and M. A. Stadtherr, "Impact of Supercomputing in Simulation and Optimization of Process Operations," in Proc. Second International Conference on Foundations of Computer-Aided Process Operations (Eds., D. W. T. Rippin, J. C. Hale, J. F. Davis), pp. 463-468, CACHE Corp., Austin, TX (1994).

R. D. La Roche, M. A. Stadtherr, and R. C. Alkire, "Electrolytic Process Optimization by Simultaneous-Modular Flowsheeting," J. Appl. Electrochem., 24, 1206-1212 (1994).   [DOI]

C. A. Schnepper and M. A. Stadtherr, "Application of a Parallel Interval Newton/Generalized Bisection Algorithm to Equation-Based Chemical Process Flowsheeting," Interv. Comput., 1993(4), 40-64 (1993). [abstract]

M. A. Stadtherr, H. N. Cofer, and K. V. Camarda, "Computing in 2001-- Hardware: Developing the Metacomputer" Chem. Eng. Prog., 89(11), 27-37 (1993). [abstract]

S. E. Zitney and M. A. Stadtherr, "Supercomputing Strategies for the Design and Analysis of Complex Separation Systems," I&EC Research, 32, 604-612 (1993). [abstract]

M. Hoza and M. A. Stadtherr, "An Improved Watchdog Line Search for Successive Quadratic Programming," Comput. Chem. Eng., 17, 943- 947 (1993). [abstract][DOI]

S. E. Zitney and M. A. Stadtherr, "Frontal Algorithms for Equation-Based Chemical Process Flowsheeting on Vector and Parallel Computers," Comput. Chem. Eng., 17, 319-338 (1993). [abstract][DOI]

A. Lefkopoulos and M. A. Stadtherr, "Index Analysis of Unsteady-State Chemical Process Systems--I. An Algorithm for Problem Formulation," Comput. Chem. Eng., 17, 399-414 (1993). [abstract][DOI]

A. Lefkopoulos and M. A. Stadtherr, "Index Analysis of Unsteady-State Chemical Process Systems--II. Strategies for Determining the Overall Flowsheet Index," Comput. Chem. Eng., 17, 415-430 (1993). [abstract][DOI]

M. Hoza and M. A. Stadtherr, "Second Order Correction Methods for Chemical Process Optimization," Comput. Chem. Eng., 16, 901-915 (1992). [abstract][DOI]

J. A. Vegeais and M. A. Stadtherr, "Parallel Processing Strategies for Chemical Process Flowsheeting," AIChE J., 38, 1399-1407 (1992). [abstract][DOI]

A. B. Coon, C. H. Goheen, and M. A. Stadtherr, "Improving Chemical Process Design with Supercomputers," Cray Channels, 13(3), 18-21 (1991).

J. A. Vegeais and M. A. Stadtherr, "Vector Processing Strategies for Chemical Process Flowsheeting," AIChE J., 36, 1687-1696 (1990). [abstract][DOI]

A. J. O'Neill, D. J. Kaiser, and M. A. Stadtherr, "A Parallel Computing Strategy for Multicomponent Separation Calculations,"  in Computer Applications in Chemical Engineering  (eds., H. Th. Bussemaker and P. D. Iedema), Proc. Tech. Proc., 9, 239-242  (1990).

A. B. Coon and M. A. Stadtherr, "Parallel Sparse Matrix Solvers for Equation-Based Process Flowsheeting," IChemE Symp. Ser., 114, 165-175 (1989).

A. B. Coon and M. A. Stadtherr, "Parallel Implementation of Sparse LU Decomposition for Chemical Engineering Applications," Comput. Chem. Eng., 13, 899-914 (1989). [abstract][DOI]

NOTE: The files available here are "preprint" versions which are not necessarily exactly the same as the final published versions. For reprints of the final published versions, contact Professor Stadtherr at markst (at) nd.edu, or use the DOI links above.