Short-cut distillation columns based on orthogonal polynomials of a discrete variable

Increasing competition in the process industries enforces theapplication of mathematical simulation techniques both in thedesign phase and in the operating phase of a plant. A basicapparatus for separation processes is the distillation column.Its rigorous (tray by tray) mathematical modelling results ina system of simultaneous nonlinear equations (algebraic in thesteady-state case, differential-algebraic in the dynamic case).For high (and realistic) numbers of trays and components, thesesystems may become rather large (thousands of equations). Inaddition, realistic plant models often include several distillationcolumns. As a consequence, the numerical solution of these modelsmay become difficult and time-consuming. This has led to attemptsto model the distillation columns less rigorously with the aimof achieving a considerable reduction in the number of equations.The name shortcut distillation columns is common for modelsof this type. The present paper uses a discrete weighted residualmethod for the development of short-cut models. It suggestsa Galerkin method based on orthogonal polynomials in a discretevariable: the tray number. It is a remarkable advantage of thistechnique that even very coarse models satisfy all global balancesexactly.     

LAND USE OPTIMIZATION USING SELF-ORGANIZING ALGORITHMS

ABSTRACT. In many spatial systems the interaction between various regions decreases dramatically with distance. This suggests that local trade-offs may be more important than global ones in land use planning and that a decentralized, parallel optimization of the individual regions may be an attractive supplement to more centralized optimization approaches. In this paper, we solve a forest planning problem using a series of decentralized approaches. The approaches can be characterized as self-organizing algorithms and are modeled in the framework of a cellular automaton. We compare our results with those obtained by more centralized approaches, viz. a large sample approach, simulated annealing, and a genetic algorithm. We find that the self-organizing algorithms generally converge much faster to solutions which are at least as good as those obtained by simulated annealing and the genetic algorithm.     

Uniform Asymptotic Representation of Solutions of the Basic Semiconductor-Device Equations

In this paper we analyse the basic semiconductor-device equationsmodelling a symmetric one-dimensional voltage-controlled diodeunder the assumptions of zero recombination-generation and constantmobilities. Employing the singular-perturbation formulationwith the normed Debye length as perturbation parameter we derivethe zeroth-order terms of the matched asymptotic expansion ofthe solutions, which are sums of uniformly smooth outer terms(reduced solutions) and exponentially varying inner terms (layersolutions). The main result of the paper is that, if the perturbationparameter is sufficiently small, then there exists a solutionof the semiconductor-device problem which is approximated uniformlyby the zeroth-order term of the expansion, even for large appliedvoltages. This result shows the validity of the asymptotic expansionsof the solutions of the semiconductor-device problem in physicallyrelevant high-injection situations.     

Ab initio calculations for propyne and the hydrogen bonded complex NH H C C CH 3 3

The hydrogen-bonded cluster NH₃ …H—C≡C—CH₃ has been investigated by means of the coupled electron pair approximation, making use of a basis set of 198 contracted Gaussian-type orbitals. The calculated equilibrium structure is r _1^e (N—H) = 1?0127 Å, α_e(∠HN…H) = 112?32°, R _1^e (N…H) = 2?3593 Å, r _2^e (acetylenic C—H) = 1?0690 Å, R _2^e (C≡C) = 1?2078 Å, R _3^e (C—C) = 1?4711 Å, r _3^e (C—H) = 1?0894 Å and β_e(∠CCH) = 110?50°. The recommended equilibrium dissociation energy is D _e = 12?4±0?5 kJ mol^-1 and the calculated equilibrium dipole moment is μ_e = – 1?468 D, with the positive end of the dipole at the ammonia protons. Harmonic wavenumbers and absolute infrared intensities for the totally symmetric modes are calculated. Compared with free propyne the acetylenic CH stretching vibration experiences a bathochromic shift of 93 cm^-1 and an intensity enhancement by a factor of 5?5.     

Measurement of the Raman polarizability anisotropy for the v = 1 pure rotational Raman transition in H 2 by rotational Raman spectroscopy

A combination of stimulated Raman pumping and rotational Raman spectroscopy is used to accomplish the first measurement of the polarizability anisotropy γ_11,13 (355 nm) for the S₁₁ (1) transition in molecular hydrogen H₂. Saturation of the Q₀₁(1) transition connecting the |X¹ Σ⁺ _g, v = 0, J = 1 > state to the |X¹ Σ⁺ _g, v = 1, J = 1 > state in H₂ by stimulated Raman pumping is the critical element in this experiment. The observed intensities of the rotational Raman lines for these states allow an estimate of γ_11,13 (355 nm) as 0.358 ± 0.004 ų. A comparison of this value to that obtained from fundamental ab initio calculations in H₂ also is possible for the first time.     

Pair approximation for polarization interaction and adiabatic nuclear and electronic sampling method for fluids with dipole polarizability

The adiabatic nuclear and electronic sampling method (ANES), originally formulated as an efficient Monte Carlo algorithm for systems with fluctuating charges, is applied to the simulation of a polarizable water model with induced dipole moments. Structural, thermodynamic and dipolar properties obtained by ANES and a newer algorithm, the pair approximation for polarization interaction (PAPI), are compared with full iteration. With the best parameters, the inaccuracy of both approximate methods was found to be comparable with the uncertainty of the full iteration. The PAPI method with iteration radius equal to the second minimum of the oxygen—oxygen correlation function is, depending on the convergence tolerance, 10–15 times faster than the full iteration for 256 molecules, and yields very accurate structure and thermodynamics with deviation about 0.3%. When the iteration radius is increased to the cutoff distance, exact results are recovered at the cost of decreased efficiency. The ANES method with small nuclear displacements proved to inefficiently sample the configurational space. Simulations at low electronic temperatures with large nuclear displacements are inaccurate for up to 100 electronic moves, and increasing this number would make the simulations as slow as the full iteration. The most accurate and efficient adiabatic ANES simulations are those with infinite electronic temperature, large nuclear displacements and 1–10 electronic moves. The extra freedom of induced dipoles in the ANES method at high electronic temperatures modifies the observed dipolar properties; however, the question of whether the dielectric constant is also modified needs further consideration.     

Structural and thermodynamic properties of a multicomponent freely jointed hard sphere multi-Yukawa chain fluid

The product-reactant Ornstein-Zernike approach, represented by the polymer mean-spherical approximation (PMSA), is utilized to describe the structure and thermodynamic properties of the fluid of Yukawa hard sphere chain molecules. An analytical solution of the PMSA for the most general case of the multicomponent freely jointed hard sphere multi-Yukawa chain fluid is presented. As in the case of the regular MSA for the hard sphere Yukawa fluid, the problem is reduced to the solution of a set of nonlinear algebraic equations in the general case, and to a single equation in the case of the factorizable Yukawa potential coefficients. Closed form analytical expressions are presented for the contact values of the monomer-monomer radial distribution function, structure factors, internal energy, Helmholtz free energy, chemical potentials and pressure in terms of the quantities, which follows directly from the PMSA solution. By way of illustration, several different versions of the hard sphere Yukawa chain model are considered, represented by one-Yukawa chains of length m, where m = 2, 4, 8, 16. To validate the accuracy of the present theory, Monte Carlo simulations were carried out and the results are compared systematically with the theoretical results for the structure and thermodynamic properties of the system at hand. In general it is found that the theory performs very well, thus providing an analytical route to the equilibrium properties of a well defined model for chain fluids.     

Theoretical determination of the vibrational levels of NH+ 3 and its isotopomers

The vibrational levels associated with the electronic ground state X²A₂″ of NH⁺ ₃ have been determined up to 5000 cm^?1 by perturbation and variational calculations with full dimensionality of the molecule. For the variational part a new version of MULTIMODE was used which uses the ab initio electronic energy and its first derivative to define the potential energy function. These quantities were generated by the B97-1 density functional and RCCSD(T) approaches. For ND⁺ ₃, ND₂H⁺ and NDH⁺ ₂ the vibrational levels were calculated only by perturbation theory. The rotational constants for all the isotopomers were determined and the first transition dipole moments for NH⁺ ₃ and ND⁺ ₃ were plotted. A critical comparison of the perturbation and variational techniques suggests a possible further modification to the MULTIMODE algorithm for large systems.     

Dual Decomposition Schemes for Multicriteria Decision Making

This paper presents two interactive procedures for decisionproblems with multiple criteria and decentralized information.One is a resource-directive procedure and the other is a price-directiveprocedure. The procedures are completely general and make nopresumptions about linearity or convexity. Nevertheless, successivelyimproved upper and lower bounds on the optimal value are determinedin each iterative step. Consequently, the communication is progressive.The procedures are illustrated in an example from integer programming.     

Flow and reactive transport in porous media induced by well injection: Similarity solution

The authors study concentration profiles of solutes undergoingequilibrium absorption in the vicinity of a water well. Forthe case of a contamination event, the limit problem of vanishingwell radius, which is of self-similar nature, is analysed indetail. Existence, uniqueness, and qualitative properties ofsolutions of the corresponding ordinary differential equationsare shown. Some numerical examples are also presented.