The performance of a distributed combat simulation with the time warp operating system

This paper analyzes the performance of a discrete-event combat simulation executed on a parallel processor under control of the Time Warp Operating System. Time Warp is in a class of distributed simulation methods called Optimistic methods which have proven to be useful over a wide range of simulations. The combat simulation used for this performance study, called STB88, is a division-corps model incorporating a number of different types of computations. The speed-up for three versions of this model on the Caltech/JPL Mark III Hypercube and the BBN Butterfly parallel processors was measured relative to an efficient sequential execution of the same model on the same hardware. The results indicate that STB88 version 1 achieves a speed-up of 28.6 on 60 Mark III processors, while STB88 version 2 achieves a speed-up of 36.8 on 100 Butterfly processors. Version 3 of STB88 achieved a speed-up of 38.5 on 128 Mark III processors. The versions differed only in their interface to Time Warp. On the Butterfly, the sequential execution completed in 2 hours, while the 100 processor execution completed in 3.2 minutes.     

Effect of anti-scale agents on the solubility of CO2 in seawater at temperatures of 60 to 90ºC and pressures of 1–2 bar

The objective of this work is to present experimental data that would show the effect of temperature, salinity, pressure and the presence of anti-scale additives on CO₂ solubility in seawater. The paper examines the solubility of CO₂ in real seawater and real seawater dosed with two different anti-scale additives. The study has been performed at temperatures between 60ºC and 90ºC and at pressures of 1 and 2 bar. To assess the effect of each anti-scale additive on CO₂ gas solubility varying doses, 2–10 ppm of anti-scale additive have been used. For the purpose of the experimentation an experimental rig has been designed to ensure adequate contact between the gas phase and the aqueous phase. The continuous quantitative analysis of CO₂ concentration flowing from the experimental rig was measured using a CM-5011 Carbon Coulometer. A mass balance was carried out to calculate the amount of CO₂ absorbed into solution; Henry’s law constant was then calculated.     

Precipitation of asphaltenes from solvent-diluted heavy oil and thermodynamic properties of solvent-diluted heavy oil solutions

Ratios of n-heptane (hep) to toluene (tol) affect the solubility of the asphaltenes in heavy oil extraction processes. Consequently phase changes and time after mixing n-heptane and heavy oil in toluene are important for understanding produced emulsions. The kinetics of phase change when n-heptane is added to toluene-diluted heavy oils, and the thermodynamic properties of partially deasphalted heavy oils were studied. The methods used were monitoring precipitation in time using light microscopy, quantitative asphaltenes analysis by near infrared spectroscopy, refractive index and densities measurements, and calculated solubility parameters of mixtures. At critical mass ratios of hep/tol from 1.37 to 2.0 in diluted heavy oil the precipitated asphaltene particles were observed under the microscope after lag times from 2 h to instantly. Lag times were longer at low initial oil concentration. The floc growth time decreased as heavy oil concentration in toluene increased. The growth patterns in time appeared as dots to beads (strings) to clusters (fractal-like flocs). Final wt% precipitated asphaltenes vs. mass fraction (hep+tol)/heavy oil followed sigmoidal relationships. Curves showing wt% soluble asphaltenes vs. mass fraction hep/tol after 24 h initially followed the same shape as time zero curves and diverged at the onset ratios of hep/tol. Slope for precipitated asphaltenes vs. solubility parameters curve showed a break at 16.4 MPa^1/2. Linear correlations were established for concentrations of soluble asphaltenes in residual oils and density, for refractive index and density and for refractive index and solubility parameter. The latter correlation was in accordance with Lorenz-Lorentz theory. These equations provided a means by which oil density, refractive index and solubility parameter can be predicted when these measurements are difficult to measure practically.     

Vanadium oxide supported γ-alumina with bimodal porous structure for intra-particle diffusion enhancement in styrene oxidation reaction

Porous γ-alumina with well arranged secondary mesopores has been contrived using nanosized templating units. The pore size of templated mesopores is precisely controlled as the pore shrinkage is insignificant. The primary pore diameter is ca. 4 nm and the secondary pore diameter is ca. 50 nm. The porous material was characterized using N₂ adsorption/desorption, TEM, XRD and FT-IR. γ-alumina with bimodal pore size distribution shows improved intra-particle diffusion compared to γ-alumina with unimodal pore size distribution in a simple dye adsorption test. γ-alumina with different porous structures were then impregnated with vanadium oxide for catalytic effect comparison. It was perceived that secondary pores improve the styrene oxidation rate after the conversion of styrene reaches 30%.     

COSMO‐based computer‐aided molecular/mixture design: A focus on reaction solvents

In this article, we investigate reaction solvent design using COSMO‐RS thermodynamics in conjunction with computer‐aided molecular design (CAMD) techniques. CAMD using COSMO‐RS has the distinct advantage of being a method based in quantum chemistry, which allows for the incorporation of quantum‐level information about transition states, reactive intermediates, and other important species directly into CAMD problems. This work encompasses three main additions to our previous framework for solvent design (Austin et al., Chem Eng Sci. 2017;159:93–105): (1) altering the group contribution method to estimate hydrogen‐bonding and non‐hydrogen‐bonding σ‐profiles; (2) ab initio modeling of strong solute/solvent interactions such as H‐bonding or coordinate bonding; and (3) solving mixture design problems limited to common laboratory and industrial solvents. We apply this methodology to three diverse case studies: accelerating the reaction rate of a Menschutkin reaction, controlling the chemoselectivity of a lithiation reaction, and controlling the chemoselectivity of a nucleophilic aromatic substitution reaction. We report improved solvents/mixtures in all cases. © 2017 American Institute of Chemical Engineers AIChE J, 63: 104–122, 2018     

Vandetanib versus Cabozantinib in Medullary Thyroid Carcinoma: A Focus on Anti-Angiogenic Effects in Zebrafish Model

Medullary thyroid carcinoma (MTC) is a tumor deriving from the thyroid C cells. Vandetanib (VAN) and cabozantinib (CAB) are two tyrosine kinase inhibitors targeting REarranged during Transfection (RET) and other kinase receptors and are approved for the treatment of advanced MTC. We aim to compare the in vitro and in vivo anti-tumor activity of VAN and CAB in MTC. The effects of VAN and CAB on viability, cell cycle, and apoptosis of TT and MZ-CRC-1 cells are evaluated in vitro using an MTT assay, DNA flow cytometry with propidium iodide, and Annexin V-FITC/propidium iodide staining, respectively. In vivo, the anti-angiogenic potential of VAN and CAB is evaluated in Tg(fli1a:EGFP)^y1 transgenic fluorescent zebrafish embryos by analyzing the effects on the physiological development of the sub-intestinal vein plexus and the tumor-induced angiogenesis after TT and MZ-CRC-1 xenotransplantation. VAN and CAB exert comparable effects on TT and MZ-CRC-1 viability inhibition and cell cycle perturbation, and stimulated apoptosis with a prominent effect by VAN in MZ-CRC-1 and CAB in TT cells. Regarding zebrafish, both drugs inhibit angiogenesis in a dose-dependent manner, in particular CAB shows a more potent anti-angiogenic activity than VAN. To conclude, although VAN and CAB show comparable antiproliferative effects in MTC, the anti-angiogenic activity of CAB appears to be more relevant.     

Micro-channel development and hydrogen adsorption properties in templated microporous carbons containing platinum nanoparticles

Ordered microporous carbons containing dispersed platinum nanoparticles were fabricated and chosen as suitable models to investigate micro-structure development and hydrogen transport properties of zeolite-templated carbons. X-ray photoelectron spectroscopy analysis revealed that the enhanced heat of adsorption is related to the narrow micro-channels templated from the zeolite and the presence of certain CO groups on the carbon. The lack of a well-defined and intense rotational transition line and the persistent broad H₂ recoil spectrum in neutron scattering results suggests a distribution of binding sites. Most interestingly, hydrogen diffusion occurs on two time scales, consisting of a fast liquid-like jump diffusion on the timescale of picoseconds along with an even faster bulk-like diffusion. The liquid-like motion is characterized by a diffusion constant of (2.1 ± 0.3) × 10⁻⁸ m²/s with an activation energy of ca. 77 K; both values indicate somewhat lower mobility than similar dynamics of H₂ on nanotubes, activated carbon XC-72, or Grafoil, yet greater mobility than that of bulk liquid. These unusual characteristics for hydrogen in carbons are believed to arise from the network of narrow pores in this zeolite-templated image of the zeolite. In fact, the diffusion constants of the templated carbons are extremely similar to those measured for zeolite 13X.     

A formal model of the Semantic Web Service Ontology (WSMO)

Semantic Web Service, one of the most significant research areas within the Semantic Web vision, has attracted increasing attention from both the research community and industry. The Web Service Modelling Ontology (WSMO) has been proposed as an enabling framework for the total/partial automation of the tasks (e.g., discovery, selection, composition, mediation, execution, monitoring, etc.) involved in both intra- and inter-enterprise integration of Web services. To support the standardisation and tool support of WSMO, a formal model of the language is highly desirable. As several variants of WSMO have been proposed by the WSMO community, which are still under development, the syntax and semantics of WSMO should be formally defined to facilitate easy reuse and future development. In this paper, we present a formal Object-Z formal model of WSMO, where different aspects of the language have been precisely defined within one unified framework. This model not only provides a formal unambiguous model which can be used to develop tools and facilitate future development, but as demonstrated in this paper, can be used to identify and eliminate errors present in existing documentation.     

Numerical modelling of the NGI-DSS test and cyclic threshold shear strain for degradation in sand

Ability of laboratory determination of a sand behaviour in static and dynamic loading conditions are influenced by (among other things): sample preparation, number of tests, size of strains, speed of loading and averaging of the errors during examination. Dynamic load per se causes accumulation of the pore water pressure and the phenomenon of stiffening-threshold-degradation which makes the understanding of the sand behaviour more difficult. The complex behaviour of granular material, i.e. sand, is caused by chemical and physical properties of individual particles and their mutual interaction. Obviously, these interrelationships could not be analysed on the basis of laboratory testing. One way to analyse it is numerically, with algorithm that takes into consideration the characteristics of individual particles as well as their interaction in the sand matrix. Discrete element method (DEM) is a numerical method which takes into consideration the discrete nature of sand and shape of particles and is used as an elementary research tool for sand behaviour. Program package PFC3D is based on DEM and allows the modelling of the laboratory equipment, materials and calibration of its micro-characteristics, based on experimental results. The research of cyclic threshold shear strain for degradation in sand includes observation and visualization of the sample preparation (creation of the material skeleton), pouring of the material (transition from liquid to meta-stable state), influence of the particle shape (interlocking, arching), consolidation (deformation of the skeleton) and development and braking of force chains through the sample. This paper explores the suitability of the selected numerical method for modelling of NGI-DSS device, calibration of the tested granular material (Nevada sand) and preparation of the sample for testing and presentation of the stiffening-threshold-degradation phenomenon.