Determining Force Field Parameters Involved with Metal Organic Framework Synthesis

Metal organic frameworks (MOFs) are synthetic materials made of a cage-like lattice with consistently spaced pores. The size of these pores are the defining characteristic of a MOF, as it determines which gases are allowed to pass through and which can be trapped. Examples of their potential use can be greenhouse gas sequestration or storage. Currently, the synthesis of MOFs is based on trial-and-error, and the successes are not well understood. We are working on building the theoretical framework that describes how a particular MOF, MIL-101, comes together during synthesis. Our initial approach was to simulate the possible reactions with chemical kinetics through Cantera (a software suite that works through Python). To do this, a list of all possible intermediates with their thermodynamic properties is required. Another approach is to calculate the chemical force field potentials, and simulate how the atoms themselves behave during the synthesis process. For both purposes we minimized the energy of the structure of one known intermediate, called ML3 (a metal core with three linkers) through Assisted Model Building with Energy Refinement (AMBER) and with electronic structure calculations through Gaussian 09. In the end, the parameters that defined this minimized structure of ML3 were found. These can be used further to build the MIL-101 mechanism for use in Cantera, as well as the force field simulations

Structural classification of biotin carboxyl carrier proteins

We gathered primary and tertiary structures of acyl-CoA carboxylases from public databases, and established that members of their biotin carboxylase (BC) and biotin carboxyl carrier protein (BCCP) domains occur in one family each and that members of their carboxyl transferase (CT) domains occur in two families. Protein families have members similar in primary and tertiary structure that probably have descended from the same protein ancestor. The BCCP domains complexed with biotin in acyl and acyl-CoA carboxylases transfer bicarbonate ions from BC domains to CT domains, enabling the latter to carboxylate acyl and acyl-CoA moieties. We separated the BCCP domains into four subfamilies based on more subtle primary structure differences. Members of different BCCP subfamilies often are produced by different types of organisms and are associated with different carboxylases

SISTEMAS DE PRODUCCIÓN DE ACUACULTURA CON RECIRCULACIÓN DE AGUA PARA LA REGIÓN NORTE, NORESTE Y NOROESTE DE MÉXICO

Aquaculture is expanding and developing in practically all the regions of the world. The demand of the world-wide population by aquatic products is increasing, whereas the production from capture of fisheries has been being reduced, reaching many of them their maximum productive potential. As result of, sustaining fish supplies from capture fisheries it will not be possible to meet the growing global demand for aquatic food. Therefore, the aquaculture seems to have the potential to make a significant contribution to the production of these foods, in order to meet the growing population demand. Nevertheless, in order to accomplish it, the producer faces critical challenges. The development of these activities intensifies substantially, and requires to be diversified, producing new species and creating new systems and practices of production. The production systems of aquatic animals, particularly those based on technologies of water recirculation, appears to be an excellent alternative for producing, in regions of the North of Mexico, in where the water is scarce.Aquaculture, word wide population, aquatic food., Agribusiness,

Hardness of Reconfiguring Robot Swarms with Uniform External Control in Limited Directions

Motivated by advances is nanoscale applications and simplistic robot agents, we look at problems based on using a global signal to move all agents when given a limited number of directional signals and immovable geometry. We study a model where unit square particles move within a 2D grid based on uniform external forces. Movement is based on a sequence of uniform commands which cause all particles to move 1 step in a specific direction. The 2D grid board additionally contains \blocked spaces which prevent particles from entry. Within this model, we investigate the complexity of deciding 1) whether a target location on the board can be occupied (by any) particle (occupancy problem), 2) whether a specific particle can be relocated to another specific position in the board (relocation problem), and 3) whether a board configuration can be transformed into another configuration (reconfiguration problem). We prove that while occupancy is solvable in polynomial time, the relocation and reconfiguration problems are both NP-Complete even when restricted to only 2 or 3 movement directions. We further define a hierarchy of board geometries and show that this hardness holds for even very restricted classes of board geometry

Building Patterned Shapes in Robot Swarms with Uniform Control Signals

This paper investigates a restricted version of robot motion planning, in which particles on a board uniformly respond to global signals that cause them to move one unit distance in a particular direction. We look at the problem of assembling patterns within this model. We first derive upper and lower bounds on the worst-case number of steps needed to reconfigure a general purpose board into a target pattern. We then show that the construction of k-colored patterns of size-n requires Ω(n log k) steps in general, and Ω(n log k + √ k) steps if the constructed shape must always be placed in a designated output location. We then design algorithms to approach these lower bounds: We show how to construct k-colored 1 × n lines in O(n log k + k) steps with unique output locations. For general colored shapes within a w×h bounding box, we achieve O(wh log k+hk) steps

Products Liability: An Argument for Product Line Liability in Texas Symposium - Business Tort Litigation.

In today’s fast-paced business world, buyouts, takeovers, mergers, and other acquisitions are common occurrences. As a consequence of this corporate turnover, the consumer plaintiff injured while using a defective product may find the search for the proper defendant is futile, simply because the product is now marketed by a different legal entity. Generally, the consumer has no recourse against the manufacturer of the particular product which caused the injury if that manufacturer has since dissolved. This apparent unfairness, coupled with an increase in litigation of this nature over the last decade, has led to the judicial recognition of an exception to the traditional corporate law rule of successor non-liability—the so-called “product line” exception. This exception encompasses a fact situation in which the successor corporation has purchased more than the physical assets of the seller. Rather, the successor has purchased the entire business and continues to manufacture the original product and place it into the stream of commerce. Texas courts have chosen not to adopt the product line exception, leaving consumers injured by defective products without the right to seek a remedy in a court of law. This result seems to defy some of the most fundamental principles underlying the law of products liability. It is time for Texas to recognize the changing marketplace and take note of the impact that this change has brought upon the individual consumer. The product line theory of liability would serve this function as a logical extension of present product liability law. Furthermore, to deny the adequate redress of an injury solely on the bases of a “corporate technicality” is the very antithesis of the function of modern day courts. For all of these reasons, the best solution is the adoption of the product line exception in Texas

Relocating Units in Robot Swarms with Uniform Control Signals is PSPACE-Complete

This paper investigates a restricted version of robot motion planning, in which particles on a board uniformly respond to global signals that cause them to move one unit distance in a particular direction on a 2D grid board with geometric obstacles. We show that the problem of deciding if a particular particle can be relocated to a specified location on the board is PSPACE-complete when only allowing 1x1 particles. This shows a separation between this problem, called the relocation problem, and the occupancy problem in which we ask whether a particular location can be occupied by any particle on the board, which is known to be in P with only 1x1 particles. We then consider both the occupancy and relocation problems for the case of extremely simple rectangular geometry, but slightly more complicated pieces consisting of 1x2 and 2x1 domino particles, and show that in both cases the problems are PSPACE-complete

Products Liability: An Argument for Product Line Liability in Texas Symposium - Business Tort Litigation.

In today’s fast-paced business world, buyouts, takeovers, mergers, and other acquisitions are common occurrences. As a consequence of this corporate turnover, the consumer plaintiff injured while using a defective product may find the search for the proper defendant is futile, simply because the product is now marketed by a different legal entity. Generally, the consumer has no recourse against the manufacturer of the particular product which caused the injury if that manufacturer has since dissolved. This apparent unfairness, coupled with an increase in litigation of this nature over the last decade, has led to the judicial recognition of an exception to the traditional corporate law rule of successor non-liability—the so-called “product line” exception. This exception encompasses a fact situation in which the successor corporation has purchased more than the physical assets of the seller. Rather, the successor has purchased the entire business and continues to manufacture the original product and place it into the stream of commerce. Texas courts have chosen not to adopt the product line exception, leaving consumers injured by defective products without the right to seek a remedy in a court of law. This result seems to defy some of the most fundamental principles underlying the law of products liability. It is time for Texas to recognize the changing marketplace and take note of the impact that this change has brought upon the individual consumer. The product line theory of liability would serve this function as a logical extension of present product liability law. Furthermore, to deny the adequate redress of an injury solely on the bases of a “corporate technicality” is the very antithesis of the function of modern day courts. For all of these reasons, the best solution is the adoption of the product line exception in Texas