Equilibrium spherically curved 2D Lennard-Jones systems

To learn about basic aspects of nano-scale spherical molecular shells during their formation, spherically curved two-dimensional N-particle Lennard-Jones systems are simulated, studying curvature evolution paths at zero-temperature. For many N-values (N<800) equilibrium configurations are traced as a function of the curvature radius R. Sharp jumps for tiny changes in R between trajectories with major differences in topological structure correspond to avalanche-like transitions. For a typical case, N=25, equilibrium configurations fall on smooth trajectories in state space which can be traced in the E-R plane. The trajectories show-up with local energy minima, from which growth in N at steady curvature can develop.Comment: 10 pages, 2 figures, to be published in Journal of Chemical Physic

On the Solution of Linear Programming Problems in the Age of Big Data

The Big Data phenomenon has spawned large-scale linear programming problems. In many cases, these problems are non-stationary. In this paper, we describe a new scalable algorithm called NSLP for solving high-dimensional, non-stationary linear programming problems on modern cluster computing systems. The algorithm consists of two phases: Quest and Targeting. The Quest phase calculates a solution of the system of inequalities defining the constraint system of the linear programming problem under the condition of dynamic changes in input data. To this end, the apparatus of Fejer mappings is used. The Targeting phase forms a special system of points having the shape of an n-dimensional axisymmetric cross. The cross moves in the n-dimensional space in such a way that the solution of the linear programming problem is located all the time in an "-vicinity of the central point of the cross.Comment: Parallel Computational Technologies - 11th International Conference, PCT 2017, Kazan, Russia, April 3-7, 2017, Proceedings (to be published in Communications in Computer and Information Science, vol. 753

Running Genetic Algorithms in the Edge: A First Analysis

Nowadays, the volume of data produced by different kinds of devices is continuously growing, making even more difficult to solve the many optimization problems that impact directly on our living quality. For instance, Cisco projected that by 2019 the volume of data will reach 507.5 zettabytes per year, and the cloud traffic will quadruple. This is not sustainable in the long term, so it is a need to move part of the intelligence from the cloud to a highly decentralized computing model. Considering this, we propose a ubiquitous intelligent system which is composed by different kinds of endpoint devices such as smartphones, tablets, routers, wearables, and any other CPU powered device. We want to use this to solve tasks useful for smart cities. In this paper, we analyze if these devices are suitable for this purpose and how we have to adapt the optimization algorithms to be efficient using heterogeneous hardware. To do this, we perform a set of experiments in which we measure the speed, memory usage, and battery consumption of these devices for a set of binary and combinatorial problems. Our conclusions reveal the strong and weak features of each device to run future algorihms in the border of the cyber-physical system.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech. This research has been partially funded by the Spanish MINECO and FEDER projects TIN2014-57341-R (http://moveon.lcc.uma.es), TIN2016-81766-REDT (http://cirti.es), TIN2017-88213-R (http://6city.lcc.uma.es), the Ministry of Education of Spain (FPU16/02595

On the role of confinement on solidification in pure materials and binary alloys

We use a phase-field model to study the effect of confinement on dendritic growth, in a pure material solidifying in an undercooled melt, and in the directional solidification of a dilute binary alloy. Specifically, we observe the effect of varying the vertical domain extent ($\delta$) on tip selection, by quantifying the dendrite tip velocity and curvature as a function of $\delta$, and other process parameters. As $\delta$ decreases, we find that the operating state of the dendrite tips becomes significantly affected by the presence of finite boundaries. For particular boundary conditions, we observe a switching of the growth state from 3-D to 2-D at very small $\delta$, in both the pure material and alloy. We demonstrate that results from the alloy model compare favorably with those from an experimental study investigating this effect.Comment: 13 pages, 9 figures, 3 table

b-coloring is NP-hard on co-bipartite graphs and polytime solvable on tree-cographs

A b-coloring of a graph is a proper coloring such that every color class contains a vertex that is adjacent to all other color classes. The b-chromatic number of a graph G, denoted by \chi_b(G), is the maximum number t such that G admits a b-coloring with t colors. A graph G is called b-continuous if it admits a b-coloring with t colors, for every t = \chi(G),\ldots,\chi_b(G), and b-monotonic if \chi_b(H_1) \geq \chi_b(H_2) for every induced subgraph H_1 of G, and every induced subgraph H_2 of H_1. We investigate the b-chromatic number of graphs with stability number two. These are exactly the complements of triangle-free graphs, thus including all complements of bipartite graphs. The main results of this work are the following: - We characterize the b-colorings of a graph with stability number two in terms of matchings with no augmenting paths of length one or three. We derive that graphs with stability number two are b-continuous and b-monotonic. - We prove that it is NP-complete to decide whether the b-chromatic number of co-bipartite graph is at most a given threshold. - We describe a polynomial time dynamic programming algorithm to compute the b-chromatic number of co-trees. - Extending several previous results, we show that there is a polynomial time dynamic programming algorithm for computing the b-chromatic number of tree-cographs. Moreover, we show that tree-cographs are b-continuous and b-monotonic

Nonclassicality of pure two-qutrit entangled states

We report an exhaustive numerical analysis of violations of local realism by two qutrits in all possible pure entangled states. In Bell type experiments we allow any pairs of local unitary U(3) transformations to define the measurement bases. Surprisingly, Schmidt rank-2 states, resembling pairs of maximally entangled qubits, lead to the most noise-robust violations of local realism. The phenomenon seems to be even more pronounced for four and five dimensional systems, for which we tested a few interesting examples.Comment: 6 pages, journal versio

Flux networks in metabolic graphs

A metabolic model can be represented as bipartite graph comprising linked reaction and metabolite nodes. Here it is shown how a network of conserved fluxes can be assigned to the edges of such a graph by combining the reaction fluxes with a conserved metabolite property such as molecular weight. A similar flux network can be constructed by combining the primal and dual solutions to the linear programming problem that typically arises in constraint-based modelling. Such constructions may help with the visualisation of flux distributions in complex metabolic networks. The analysis also explains the strong correlation observed between metabolite shadow prices (the dual linear programming variables) and conserved metabolite properties. The methods were applied to recent metabolic models for Escherichia coli, Saccharomyces cerevisiae, and Methanosarcina barkeri. Detailed results are reported for E. coli; similar results were found for the other organisms.Comment: 9 pages, 4 figures, RevTeX 4.0, supplementary data available (excel

Rapidly solidified titanium alloys by melt overflow

A pilot plant scale furnace was designed and constructed for casting titanium alloy strips. The furnace combines plasma arc skull melting techniques with melt overflow rapid solidification technology. A mathematical model of the melting and casting process was developed. The furnace cast strip of a suitable length and width for use with honeycomb structures. Titanium alloys Ti-6Al-4V and Ti-14Al-21 Nb were successfully cast into strips. The strips were evaluated by optical metallography, microhardness measurements, chemical analysis, and cold rolling

Duality, thermodynamics, and the linear programming problem in constraint-based models of metabolism

It is shown that the dual to the linear programming problem that arises in constraint-based models of metabolism can be given a thermodynamic interpretation in which the shadow prices are chemical potential analogues, and the objective is to minimise free energy consumption given a free energy drain corresponding to growth. The interpretation is distinct from conventional non-equilibrium thermodynamics, although it does satisfy a minimum entropy production principle. It can be used to motivate extensions of constraint-based modelling, for example to microbial ecosystems.Comment: 4 pages, 2 figures, 1 table, RevTeX 4, final accepted versio

On the Axiomatics of the 5-dimensional Projective Unified Field Theory of Schmutzer

For more than 40 years E.Schmutzer has developed a new approach to the (5-dimensional) projective relativistic theory which he later called Projective Unified Field Theory (PUFT). In the present paper we introduce a new axiomatics for Schmutzer's theory. By means of this axiomatics we can give a new geometrical interpretation of the physical concept of the PUFT.Comment: 32 pages, 1 figure, LaTeX 2e, will be submitted to Genaral Relativity and Gravitatio