“Vapor-liquid” equilibrium measurements and modeling for the cyclohexane + n-hexanoic acid binary system

To simulate cyclohexane to cyclohexanol oxidation reactors, the acquisition and modeling of vapor-liquid equilibria of the key components, under the process conditions, are essential. n-Hexanoic acid is a co-product of the reaction. Vapor-liquid equilibrium data are reported for the cyclohexane + n-hexanoic acid binary system at four temperatures: 413, 423, 464 and 484 K. All measurements have been carried out using an apparatus based on the “static-analytic” method, with two ROLSI™ pneumatic capillary samplers. The generated data are successfully correlated using two equations of state, the Peng-Robinson (PR) and the Perturbed Chain Statistical Association Fluid Theory (PC-SAFT). Both models are capable of representing the experimental data, but the PC-SAFT EoS uses less binary interaction parameters.     

Choiceless polynomial time

Turing machines define polynomial time (PTime) on strings but cannot deal with structures like graphs directly, and there is no known, easily computable string encoding of isomorphism classes of structures. Is there a computation model whose machines do not distinguish between isomorphic structures and compute exactly PTime properties? This question can be recast as follows: Does there exist a logic that captures polynomial time (without presuming the presence of a linear order)? Earlier, one of us conjectured a negative answer. The problem motivated a quest for stronger and stronger PTime logics. All these logics avoid arbitrary choice. Here we attempt to capture the choiceless fragment of PTime. Our computation model is a version of abstract state machines (formerly called evolving algebras). The idea is to replace arbitrary choice with parallel execution. The resulting logic expresses all properties expressible in any other PTime logic in the literature. A more difficult theorem shows that the logic does not capture all of PTime.     

The partial inverse minimum spanning tree problem when weight increase is forbidden

In a partial inverse optimization problem there is an underlying optimization problem with a partially given solution. The objective is to find a minimal perturbation of some of the problem’s parameter values, in such a way that the partial solution becomes a part of the optimal solution.     

Solution of the least squares method problem of pairwise comparison matrices

The aim of the paper is to present a new global optimization method for determining all the optima of the Least Squares Method (LSM) problem of pairwise comparison matrices. Such matrices are used, e.g., in the Analytic Hierarchy Process (AHP). Unlike some other distance minimizing methods, LSM is usually hard to solve because of the corresponding nonlinear and non-convex objective function. It is found that the optimization problem can be reduced to solve a system of polynomial equations. Homotopy method is applied which is an efficient technique for solving nonlinear systems. The paper ends by two numerical example having multiple global and local minima. This research was supported in part by the Hungarian Scientific Research Fund, Grant No. OTKA K 60480.     

Numerical solution of reaction–diffusion equations by compact operators and modified equation methods

A system of reaction–diffusion equations which governs the propagation of an ozone decomposition laminar flame in Lagrangian co-ordinates is analysed by means of compact operators and modified equation methods. It is shown that the use of fourth-order accurate compact operators yields very accurate solutions if sufficient numbers of grid points are located at the flame front, where very steep gradients of temperature and species concentrations exist. Modified equation methods are shown to impose a restriction on the time step under certain conditions. The solutions obtained by means of compact operators and modified equation methods are compared with solutions obtained by other methods; good agreement is obtained.     

Scheduling Problems and Mixed Graph Colorings

Some scheduling problems induce a mixed graph coloring, i.e., an assignment of positive integers (colors) to vertices of a mixed graph such that, if two vertices are joined by an edge, then their colors have to be different, and if two vertices are joined by an arc, then the color of the startvertex has to be not greater than the color of the endvertex. We discuss some algorithms for coloring the vertices of a mixed graph with a small number t of colors and present computational results for calculating the chromatic number, i.e., the minimal possible value of such a t . We also study the chromatic polynomial of a mixed graph which may be used for calculating the number of feasible schedules.     

Stability of two player game structures

We have extended a two player game-theoretical model proposed by V. Gurvich [To theory of multi-step games, USSR Comput. Math and Math. Phys. 13 (1973)] and H. Moulin [The Strategy of Social Choice, North Holland, Amsterdam, 1983]: All the considered game situations are framed by the same game structure. The structure determines the families of potential decisions of the two players, as well as the subsets of possible outcomes allowed by pairs of such choices. To be a solution of a game, a pair of decisions has to determine a (pure) functional equilibrium of the situational pair of payoff mappings which transforms the realized outcome into real-valued rewards of the players. Accordingly we understand that a structure is stable, if it admits functional equilibria for all possible game situations; and that it is complete, if every situation that only partitions the potential outcomes, is dominated by one of the players. We have generalized and strengthened a theorem by V. Gurvich [Equilibrium in pure strategies, Soviet Math. Dokl. 38 (1989)], proving that a proper structure is stable iff it is complete. Additional results provide game-theoretical insight that focuses the inquiry on the complexity of the stability decision problem; in particular, for coherent structures.These results also have combinatorial importance because every structure is characterized by a pair of hypergraphs [C. Berge, Graphes et Hypergraphes, Dunod, 1970] over a common ground set. The structure is dual (complete/coherent) iff the clutter of one hypergraph equals (includes/is included in) the blocker of the other one. So, for non-void coherent structures, the stability decision problem is equivalent to the much studied subexponential [M.L. Fredman, L. Khachiyan, On the complexity of dualization of monotone disjunctive normal forms, J. Algorithms 21 (1996)] hypergraph duality decision problem.     

On realizations of point determining graphs, and obstructions to full homomorphisms

A graph is point determining if distinct vertices have distinct neighbourhoods. A realization of a point determining graph H is a point determining graph G such that each vertex-removed subgraph G-x which is point determining, is isomorphic to H. We study the fine structure of point determining graphs, and conclude that every point determining graph has at most two realizations.A full homomorphism of a graph G to a graph H is a vertex mapping f such that for distinct vertices u and v of G, we have uv an edge of G if and only if f(u)f(v) is an edge of H. For a fixed graph H, a full H-colouring of G is a full homomorphism of G to H. A minimal H-obstruction is a graph G which does not admit a full H-colouring, such that each proper induced subgraph of G admits a full H-colouring. We analyse minimal H-obstructions using our results on point determining graphs. We connect the two problems by proving that if H has k vertices, then a graph with k+1 vertices is a minimal H-obstruction if and only if it is a realization of H. We conclude that every minimal H-obstruction has at most k+1 vertices, and there are at most two minimal H-obstructions with k+1 vertices.We also consider full homomorphisms to graphs H in which loops are allowed. If H has ? loops and k vertices without loops, then every minimal H-obstruction has at most (k+1)(?+1) vertices, and, when both k and ? are positive, there is at most one minimal H-obstruction with (k+1)(?+1) vertices.In particular, this yields a finite forbidden subgraph characterization of full H-colourability, for any graph H with loops allowed.     

非线性双曲型积分微分方程有限元逼近的误差分析

考虑非线性双曲型积分微分方程半离散有限元格式，得到H^1超收敛和最优阶L^∞和W^1,∞模误差估计，结果丰富了有限元方法的理论。