A reactive molecular dynamics model of thermal decomposition in polymers: I. Poly(methyl methacrylate)

The theory and implementation of reactive molecular dynamics (RMD) are presented. The capabilities of RMD and its potential use as a tool for investigating the mechanisms of thermal transformations in materials are demonstrated by presenting results from simulations of the thermal degradation of poly(methyl methacrylate) (PMMA). While it is known that depolymerization must be the major decomposition channel for PMMA, there are unanswered questions about the nature of the initiation reaction and the relative reactivities of the tertiary and primary radicals formed in the degradation process. The results of our RMD simulations, performed directly in the condensed phase, are consistent with available experimental information. They also provide new insights into the mechanism of the thermally induced conversion of this polymer into its constituent monomers.     

Complete Elastic Tensor for Mullite (∼2.5Al2O3·SiO2) to High Temperatures Measured from Textured Fibers

Directionally solidified mullite fibers have been grown by the laser-heated, float-zone method from starting materials with a nominal composition of 3Al₂O₃·2SiO₂. The fibers used in this study have large single-crystal regions with composition 2.5Al₂O₃·SiO₂ and (001) fiber axis orientation. The complete elastic tensor of these samples has been determined by Brillouin spectroscopy at room temperature and elevated temperatures up to 1200°C. Isotropic moduli (bulk, shear, and Young's) have been calculated using the Voigt–Reuss–Hill averaging scheme. The room-temperature values obtained are K _VRH= 173.5 ± 6.9 GPa, G _VRH= 88.0 ± 3.5 GPa, E _VRH= 225.9 ± 9.0 GPa. All moduli show gradual, linear decreases with temperature. The temperature derivatives obtained for the equivalent, isotropic moduli are d K _VRH/d T =−17.5 ± 2.5 MPa/°C, d G _VRH/d T =−8.8 ± 1.4 MPa/°C, d E _VRH/d T =−22.6 ± 2.8 MPa/°C. Substantial differences between bulk properties calculated from the single–crystal measurements in this study and the properties reported in the literature for polycrystalline sintered mullite are identified, indicating the importance of factors such as microstructure, intergranular phases, and composition to the elasticity of mullite ceramics.     

Microscopic study on the polymorphism of Ca3SiO5

The polymorphism of Ca₃SiO₅ has been studied microscopically by following changes in optic properties and modes of twinning of the crystal as a function of temperature. Besides the six modifications already established, a hitherto-unidentified monoclinic phase M₃, which can be characterized only by microscopy at present, has been found to exist just below the rhombohedral phase (R). The transitions $\text{T}{}_2\text{?}\text{T}{}_3\text{et}\text{M}{}_1\text{?}\text{M}{}_2$ that give clear thermal effects on the DTA curve show no corresponding change under the microscope.     

Multilevel microwave design optimization with automated model fidelity adjustment

A computationally efficient algorithm for electromagnetic (EM)‐simulation‐driven design optimization of microwave structures is proposed. Our technique exploits variable‐fidelity EM simulations and the multilevel design approach where an approximate optimum of the lower accuracy but faster EM model of the structure under design is used as a starting point for optimizing a more accurate model. Several enhancements of the basic multifidelity method are introduced, including an efficient algorithm of optimizing EM models that is based on local response surface approximations, as well as automated adjustment of model fidelity. Convergence of the procedure to the optimum design is ensured by defaulting to the higher fidelity model whenever the prediction given by the lower fidelity fails to improve the design. Distribution of the computational effort between the models of different fidelity allows for making larger steps in the design space at a low cost, as well as substantial reduction of the number of high‐fidelity model evaluations, because the high‐fidelity model is only referred to in the last design stage. The article provides comprehensive numerical verification of our technique. Substantial computational savings are demonstrated in comparison to the benchmark methods: over 40% on average as compared to a basic version of the multifidelity optimization approach and over 95% as compared to direct optimization of the high‐fidelity model. © 2013 Wiley Periodicals, Inc. Int J RF and Microwave CAE 24:281–288, 2014.     

The potentiometric behaviour of copolymers of methacrylic acid in water-ethanol solutions

Summary The synthesis is reported of copolymers of styrene with methacrylic acid and of methyl methacrylate with methacrylic acid by radical copolymerization, of copolymers of methyl methacrylate with methacrylic acid by partial alkaline hydrolysis of poly(methyl methacrylate), and of block copolymers of styrene with methacrylic acid. Modified titration curves of all these copolymers were recorded in water and water-ethanol solutions. In a solution containing 50 mass.% ethanol, only small differences could be observed between the potentiometric behaviour of the individual copolymers and polymethacrylic acid. Also, there were no essential differences in any of the solvents used between the potentiometric behaviour of block copolymers of styrene with methacrylic acid, on the one hand, and polymethacrylic acid, on the other. On the contrary, maxima and minima were always observed on the modified titration curves of statistical copolymers with a higher content of the hydrophobic comonomer in solutions with a high water content. Thus, using the modified titration curves, it is possible to decide whether a given copolymer is of the block or statistical type.     

Towards interactive simulation in automotive design

One of the important tasks in Mechanical Engineering is to increase the safety of the vehicle and decrease its production costs. This task is typically solved by means of Multiobjective Optimization, which formulates the problem as a mapping from the space of design variables to the space of target criteria and tries to find an optimal region in these multidimensional spaces. Due to high computational costs of numerical simulations, the sampling of this mapping is usually very sparse and scattered. Combining design of experiments methods, metamodeling, new interpolation schemes and innovative graphics methods, we enable the user to interact with simulation parameters, optimization criteria, and come to a new interpolated crash result within seconds. We denote this approach as Simulated Reality, a new concept for the interplay between simulation, optimization and interactive visualization. In this paper we show the application of Simulated Reality for solution of real life car design optimization problems.

Microstructure,Phase Composition,and Thermal Stability of Two Zirconium Alloys Subjected to High‐Pressure Torsion at Different Temperatures

The structure, phase composition, and thermal stability of the industrial zirconium alloys, namely, E110 (Zr–1% Nb) and E635 (Zr–1% Nb–0.3% Fe–1.2% Sn), which are subjected to high‐pressure torsion (HPT) at room temperature (RT), 200, and 400 °С have been studied. HPT of Zr‐alloys at RT (10 revolutions) leads to the formation of grain–subgrain nano‐sized structure and to increase the microhardness by 2.1…2.8 times. The increase in the HPT temperature to 200–400 °С leads to the increase in the structural‐element average size. The structural‐element size in the complexly alloyed E635 alloy in all cases is lower compared with the E110 alloy. The hardening of the alloys after HPT at RT and 200 °С is close, and at 400 °С is much less. HPT initiates the α‐Zr → (ω‐Zr + β‐Zr) transformation, which is the main factor for alloys hardening. The α‐Zr → (ω‐Zr + β‐Zr) transformation in the E635 alloy occurs less quickly. The maximum amount (ω‐Zr + β‐Zr) phase in the structure of the alloys is observed after HPT at RT and 200 °C, and the minimum ? at 400 °C. During heating, the alloys undergo the reverse (ω‐Zr + β‐Zr) → α transformation which depends on both the alloy composition and HPT temperature.

     

Analysis of multi-agent activity using petri nets

This paper presents the use of place/transition petri nets (PNs) for the recognition and evaluation of complex multi-agent activities. The PNs were built automatically from the activity templates that are routinely used by experts to encode domain-specific knowledge. The PNs were built in such a way that they encoded the complex temporal relations between the individual activity actions. We extended the original PN formalism to handle the propagation of evidence using net tokens. The evaluation of the spatial and temporal properties of the actions was carried out using trajectory-based action detectors and probabilistic models of the action durations. The presented approach was evaluated using several examples of real basketball activities. The obtained experimental results suggest that this approach can be used to determine the type of activity that a team has performed as well as the stage at which the activity ended.     

Robust self-assembly of graphs

Self-assembly is a process in which small building blocks interact autonomously to form larger structures. A recently studied model of self-assembly is the Accretive Graph Assembly Model whereby an edge-weighted graph is assembled one vertex at a time starting from a designated seed vertex. The weight of an edge specifies the magnitude of attraction (positive weight) or repulsion (negative weight) between adjacent vertices. It is feasible to add a vertex to the assembly if the total attraction minus repulsion of the already built neighbors exceeds a certain threshold, called the assembly temperature. This model naturally generalizes the extensively studied Tile Assembly Model. A natural question in graph self-assembly is to determine whether or not there exists a sequence of feasible vertex additions to realize the entire graph. However, even when it is feasible to realize the assembly, not much can be inferred about its likelihood of realization in practice due to the uncontrolled nature of the self-assembly process. Motivated by this, we introduce the robust self-assembly problem where the goal is to determine if every possible sequence of feasible vertex additions leads to the completion of the assembly. We show that the robust self-assembly problem is co-NP-complete even on planar graphs with two distinct edge weights. We then examine the tractability of the robust self-assembly problem on a natural subclass of planar graphs, namely grid graphs. We identify structural conditions that determine whether or not a grid graph can be robustly self-assembled, and give poly-time algorithms to determine this for several interesting cases of the problem. Finally, we also show that the problem of counting the number of feasible orderings that lead to the completion of an assembly is #P-complete.