Evaluation of Scale and Corrosion Inhibition of Modified Polyaspartic Acid

Amino acid modified polyaspartic acids were evaluated as calcium-scale inhibitors. Feasibility of scale inhibition experiments was analyzed by molecular dynamics simulation and Gaussian optimization, and the scale inhibition mechanism was theoretically analyzed. Scale inhibition performance was studied by scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, static scale inhibition experiments, and electrochemical performance testing, which provided an experimental basis for the molecular dynamics simulation. The experimental results showed that Arg-SA-PASP has better scale inhibition and corrosion inhibition performance than His-SA-PASP. The scale inhibition effect increased with increasing concentration. Electrochemical tests indicated that Arg-SA-PASP is an excellent scale and corrosion inhibitor.     

Generic mathematical programming formulation and solution for computer-aided molecular design

This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD). A given CAMD problem, based on target properties, is formulated as a mixed integer linear/non-linear program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation. It is shown that various CAMD problems can be formulated and solved through this model.     

Friction compensation controller for load varying machine tool feed drive

The load applied to a machine tool feed drive changes during the machining process as material is removed. This load change alters the Coulomb friction of the feed drive. Because Coulomb friction accounts for a large part of the total friction the friction compensation control accuracy of the feed drives is limited if this nonlinear change in the applied load is not considered. This paper presents a new friction compensation method that estimates the machine tool load in real time and considers its effect on friction characteristics. A friction observer based on a Kalman filter with load estimation is proposed for friction compensation control considering the applied load change. A specially designed feed drive testbed that enables the applied load to be modified easily was constructed for experimental verification. Control performance and friction estimation accuracy are demonstrated experimentally using the testbed.     

Statistical Optimization for Production of Light Olefins in a Fluidized‐Bed Reactor

The methanol‐to‐olefins reaction (MTO) was studied in a small‐scale fluidized‐bed reactor over synthesized silicoaluminophosphate (SAPO‐34) catalysts. Mesoporous nanocrystalline SAPO‐34 molecular sieves were synthesized hydrothermally by ultrasonic and microwave‐assisted aging processes in the presence of hexadecyltrimethylammonium bromide (CTAB) and tetradecyldimethyl(3‐trimethoxysilylpropyl)ammonium chloride (TPOAC) as surfactant agents. The Box‐Behnken experimental design method was applied to determine the optimum operating parameters of this process conducted in the fluidized‐bed reactor. The optimum conditions in terms of reaction temperature, ratio of inlet gas velocity to minimum fluidizing velocity, and MeOH weight fraction were evaluated.     

Excited-state absorption of meso-tetrasulfonatophenyl porphyrin: Effects of pH and micelles

The influence of the environment on the excited state transitions of meso-tetrakis(p-sulfonatophenyl) porphyrin (TPPS) is reported. TPPS was investigated in protonated and non-protonated forms, and in the presence of the cationic cetyltrimethylammonium bromide (CTAB) micelles. The singlet excited-state absorption spectra were measured by using the white-light continuum Z-scan technique and the triplet–triplet absorption spectra were acquired employing an association of laser flash photolysis and Z-scan techniques. Our results show that the perseveration of the molecular symmetry, upon excitation, depends on the state of multiplicity of the molecules, as well as on the environment and structural characteristics of the porphyrin. Additionally, it was observed that for excited molecules, the ring distortion caused by the protonation of porphyrin ring has great influence on the changes observed for the symmetry and vibronic structure. The results clearly show that the porphyrin investigated is a promising candidate for optical limiting applications for all investigated environments.     

Genetic diversity by AFLP analysis within Jatropha curcas L. populations in the State of São Paulo,Brazil

The genetic diversity of 5 populations of Jatropha curcas L. (Euphorbiaceae), a species cultivated in tropical countries and used in biodiesel production, was analyzed by amplified fragment length polymorphism (AFLP). Plants from distinct populations found in the State of São Paulo, Brazil, had their genetic diversity characterized by using three primer combinations. The number of polymorphic bands obtained reached 184 and the base pair length of bands ranged from 75 to 350, with average PIC values of 0.418. Accessions from the Aguas de Santa Barbara population presented the highest percentage of polymorphic loci (89.76%), followed by the populations of Catanduva (84.24%), Jales (80.98%), Jurucê (78.80%) and Taquaritinga (70.65%). Plants collected from the populations of Taquaritinga and Jales presented the smallest and highest genetic diversities, respectively, measured by using both Nei's genetic variability index (h = 0.2242 and 0.2973) and Shannon's index (I = 0.3359 and 0.4319). The results obtained indicated that 73.1% of genetic variability corresponds to intrapopulational variation and 26.8% to variation among populations. The clustering dendrogram using Jacquard showed four clusters. Three clusters with low genetic diversity grouped most of individuals collected in distinct regions (63.3% JU, 47.0% JA and 82.5% TA) and the fourth with the higher genetic diversity was composed with basically individuals collected in CA and AS, but it also had samples collected in JU, JA and TA, where it is possible to select individuals to be included in breeding programs.     

Coupling in situ experiments and modeling – Opportunities for data fusion,machine learning,and discovery of emergent behavior

This paper reviews recent studies, that not only includes both experiments and modeling components, but celebrates a close coupling between these techniques, in order to provide insights into the plasticity and failure of polycrystalline metals. Examples are provided of studies across multiple-scales, including, but not limited to, density functional theory combined with atom probe tomography, molecular dynamics combined with in situ transmission electron miscopy, discrete dislocation dynamics combined with nanopillars experiments, crystal plasticity combined with digital image correlation, and crystal plasticity combined with in situ high energy X-ray diffraction. The close synergy between in situ experiments and modeling provides new opportunities for model calibration, verification, and validation, by providing direct means of comparison, thus removing aspects of epistemic uncertainty in the approach. Further, data fusion between in situ experimental and model-based data, along with data driven approaches, provides a paradigm shift for determining the emergent behavior of deformation and failure, which is the foundation that underpins the mechanical behavior of polycrystalline materials.     

Automated network management and configuration using Probabilistic Trans-Algorithmic Search

Online configuration of large-scale systems such as networks requires parameter optimization within a limited amount of time, especially when configuration is needed as a response to recover from a failure in the system. To quickly configure such systems in an online manner, we propose a Probabilistic Trans-Algorithmic Search (PTAS) framework which leverages multiple optimization search algorithms in an iterative manner. PTAS applies a search algorithm to determine how to best distribute available experiment budget among multiple optimization search algorithms. It allocates an experiment budget to each available search algorithm and observes its performance on the system-at-hand. PTAS then probabilistically reallocates the experiment budget for the next round proportional to each algorithm’s performance relative to the rest of the algorithms. This “roulette wheel” approach probabilistically favors the more successful algorithm in the next round. Following each round, the PTAS framework “transfers” the best result(s) among the individual algorithms, making our framework a trans-algorithmic one. PTAS thus aims to systematize how to “search for the best search” and hybridize a set of search algorithms to attain a better search. We use three individual search algorithms, i.e., Recursive Random Search (RRS) (Ye and Kalyanaraman, 2004), Simulated Annealing (SA) (Laarhoven and Aarts, 1987), and Genetic Algorithm (GA) (Goldberg, 1989), and compare PTAS against the performance of RRS, GA, and SA. We show the performance of PTAS on well-known benchmark objective functions including scenarios where the objective function changes in the middle of the optimization process. To illustrate applicability of our framework to automated network management, we apply PTAS on the problem of optimizing link weights of an intra-domain routing protocol on three different topologies obtained from the Rocketfuel dataset. We also apply PTAS on the problem of optimizing aggregate throughput of a wireless ad hoc network by tuning datarates of traffic sources. Our experiments show that PTAS successfully picks the best performing algorithm, RRS or GA, and allocates the time wisely. Further, our results show that PTAS’ performance is not transient and steadily improves as more time is available for search.