Computational algorithm

Saboo, A. K., Morari, M., and Colberg, R. D., RESHEX An Interactive Software Package for the Synthesis and Analysis of Resilient Heat Exchanger Networks II. Discussion of Area Targeting and Network Synthesis Algorithms, Computers Chem. Eng., 10 591, 1986. 

Marching Cubes A High Resolution 3D Surface Construction Algorithm, Computer Graphics 21(4), pp 163-169 (1987)... 

As before, let Cj, denote tbe cost of force computation on processor i, 0 < i < P — 1). Processor i is assigned U rows of the force matrix and for load balance - , lp will satisfy h algorithm computes a priori the row assignment so that the load sent to processors is balanced. Some typical values are listed in Table 6. 

There are several reasons that Newton-Raphson minimization is rarely used in mac-romolecular studies. First, the highly nonquadratic macromolecular energy surface, which is characterized by a multitude of local minima, is unsuitable for the Newton-Raphson method. In such cases it is inefficient, at times even pathological, in behavior. It is, however, sometimes used to complete the minimization of a structure that was already minimized by another method. In such cases it is assumed that the starting point is close enough to the real minimum to justify the quadratic approximation. Second, the need to recalculate the Hessian matrix at every iteration makes this algorithm computationally expensive. Third, it is necessary to invert the second derivative matrix at every step, a difficult task for large systems. 

Conceptually, therefore, if one has a good algorithm, computer optimization methods can be used to fit observed versus theoretical intensities to obtain wj and Pj. ... 

Even, S., Graph Algorithms. Computer Science Press, Rockville, MD, 1979. 

Evapotranspiration (ET) can occur from any of the storages. The model algorithms compute the amount of ET from each storage, based on potential ET data supplied by the user. 

Schilling, G., Pantehdes, C.C., 1996. A simple continuous-time process scheduling formulation and a novel solution algorithm. Comput. Chem. Eng., 20(Suppl.) S1221-1226 Umeda, T., Harada, T., Shiroko, K., 1979. A thermodynamic approach to the synthesis of heat integration systems in chemical processes. Comput. Chem. Eng., 3 273-282 Wang, Y.P., Smith, R., 1994. Wastewater minimization. Chem. Eng. Sci., 49(7) 981-1002... 

Schilling, G., Pantelides, C.C., 1996. A simple continuous-time process scheduling formulation and a novel solution algorithm. Comput. Chem. Eng., 20(Suppl.) S1221-S1226. 

Fletcher, R. A New Approach to Variable Metric Algorithms. Comput J13 317 (1970). 

Azzaro-Pantel, C. L. Bemal-Haro P. Baudet S. Demenech, et al. A Two-Stage Methodology for Short-term Batch Plant Scheduling Discrete-Event Simulation and Genetic Algorithm Comput Chem Eng 22 1461-1481 (1998). 

Friese, T. P. Ulbig and S. Schulz. Use of Evolutionary Algorithms for the Calculation of Group Contribution Parameters in Order to Predict Thermodynamic Properties. Part 1 Genetic Algorithms. Comput Chem Eng 22 1559-1572 (1998). 

Garrard, A. and E. S. Fraga. Mass Exchange Network Synthesis Using Genetic Algorithms. Comput Chem Eng 22 1837-1850 (1998). 

Gross, B. and P. Roosen. Total Process Optimization in Chemical Engineering with Evolutionary Algorithms. Comput Chem Eng 22 S229-236 (1998). 

Fraga, E. S. and T. R. S. Matias. Synthesis and Optimization of a Nonideal Distillation System Using a Parallel Genetic Algorithm. Comput Chem Eng 20 (Suppl) S79-S84 (1996). 

Kretsovalis, A., and Mah, R. S. H. (1988b). Observability and redundancy classification in generalised process networks. II. Algorithms. Comput. Chem. Eng. 12, 689-703. 

Unfortunately, if rank(A) < n, then the Q-R factorization does not necessarily produce an orthonormal basis for R(A). However, the Q-R decomposition can be modified in a simple way so as to produce an orthonormal basis for A s range. The modified algorithm computes the factorization... 

Dittmar, Paul G. and Joseph Mockus, "An Algorithmic Computer Graphics Program for Generating Chemical Structure Diagrams," submitted to Journal of Chemical Information and Computer Science. 

Alcohol vapor, tin oxide sensor responses, 63,64-65f Algorithms, computer, detection and identification of airborne chemicals, 305-307... 

Moore et al. (1991) have also developed an extension to Land s retinex algorithm in order to reduce the effect of color induction. The modified algorithm computes the magnitude of the first spatial derivative. This derivative is also smoothed with a resistive grid. A blurred version of the input image is computed as before. The smoothed version of the derivative is used to modulate the blurred version of the input image before it is... 

H. Cabezas, J.C. Bare, S.K. Mallick, Pollution prevention with chemical process simulator the generalized waste reduction (WAR) algorithm, Comput. Chem. Eng. 21 (1997) S305-S310. 

The current best algorithm computes prime factors in time that is an exponential function of their product n. 

K. Edwards, T.F. Edgar, and V.I. Manousiouthakis. Kinetic model reduction using genetic algorithms. Computers and Chemical Engineering, 22 239-246, 1998. 

Rather than using an amino acid sequence to search SWISS-PROT, AACompI-dent of ExPASy Proteomic tools (http //www.expasy.ch/tools/) uses the amino acid composition of an unknown protein to identify known proteins of the same composition. The program requires the desired amino acid composition, the pi and molecular weight of the protein (if known), the appropriate taxonomic class, and any special keywords. The user must select from one of six amino acid constellations that influence how the analysis is performed. For each sequence in the database, the algorithm computes a score based on the difference in compositions between the sequence and the query composition. The results, returned by e-mail, are organized as three ranked lists. Because the computed scores are a measure of difference, a score of zero implies that there is exact correspondence between the query compo-... 

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