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.     

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.     

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.     

The Network as a Storage Device: Dynamic Routing with Bounded Buffers

We study dynamic routing in store-and-forward packet networks where each network link has bounded buffer capacity for receiving incoming packets and is capable of transmitting a fixed number of packets per unit of time. At any moment in time, packets are injected at various network nodes with each packet specifying its destination node. The goal is to maximize the throughput, defined as the number of packets delivered to their destinations. In this paper, we make some progress on throughput maximization in various network topologies. Let n and m denote the number of nodes and links in the network, respectively. For line networks, we show that Nearest-to-Go (NTG), a natural distributed greedy algorithm, is -competitive, essentially matching a known lower bound on the performance of any greedy algorithm. We also show that if we allow the online routing algorithm to make centralized decisions, there is a randomized polylog(n)-competitive algorithm for line networks as well as for rooted tree networks, where each packet is destined for the root of the tree. For grid graphs, we show that NTG has a competitive ratio of while no greedy algorithm can achieve a ratio better than . Finally, for arbitrary network topologies, we show that NTG is -competitive, improving upon an earlier bound of O(mn). An extended abstract appeared in the Proceedings of the 8th Workshop on Approximation Algorithms for Combinatorial Optimization Problems, APPROX 2005, Berkeley, CA, USA, pp. 1–13, Lecture Notes in Computer Science, vol. 1741, Springer, Berlin. S. Angelov is supported in part by NSF Career Award CCR-0093117, NSF Award ITR 0205456 and NIGMS Award 1-P20-GM-6912-1. S. Khanna is supported in part by an NSF Career Award CCR-0093117, NSF Award CCF-0429836, and a US-Israel Binational Science Foundation Grant. K. Kunal is supported in part by an NSF Career Award CCR-0093117 and NSF Award CCF-0429836.     

Biomarkers of Bladder Cancer: Cell-Free DNA,Epigenetic Modifications and Non-Coding RNAs

Bladder cancer (BC) is the 10th most frequent cancer in the world. The initial diagnosis and surveillance of BC require a combination of invasive and non-invasive methods, which are costly and suffer from several limitations. Cystoscopy with urine cytology and histological examination presents the standard diagnostic approach. Various biomarkers (e.g., proteins, genes, and RNAs) have been extensively studied in relation to BC. However, the new trend of liquid biopsy slowly proves to be almost equally effective. Cell-free DNA, non-coding RNA, and other subcellular structures are now being tested for the best predictive and diagnostic value. In this review, we focused on published gene mutations, especially in DNA fragments, but also epigenetic modifications, and non-coding RNA (ncRNA) molecules acquired by liquid biopsy. We performed an online search in PubMed/Medline, Scopus, and Web of Science databases using the terms “bladder cancer”, in combination with “markers” or “biomarkers” published until August 2022. If applicable, we set the sensitivity and specificity threshold to 80%. In the era of precision medicine, the development of complex laboratory techniques fuels the search and development of more sensitive and specific biomarkers for diagnosis, follow-up, and screening of BC. Future efforts will be focused on the validation of their sensitivity, specificity, predictive value, and their utility in everyday clinical practice.     

Theoretical Study of Charge Mobility in Crystal Porphine and a Computer Design of a Porphine-Based Semiconductive Discotic Liquid Mesophase

Organic semiconductors are the focus of numerous studies; they are used in electronic devices. Modern research involves the production of neuromorphic organic materials, including those based on liquid crystal materials. The purpose of this work involves the theoretical modeling of molecules (the “core with branches” type) to construct a discotic mesophase capable of performing the functions of a neuromorphic material. For this purpose, the conductivity of crystal porphine, which can act as the nucleus of a molecule of the “core with branches” type, was investigated. The Marcus theory charge mobility values for the hole and electron were 0.148 and 0.088 cm²/V·s, respectively (the MOO method for calculating transfer integrals), and 0.561 and 0.160 cm²/V·s (DIPRO method). Based on TD-HF (HF-3c level of theory) calculations, possible structures of molecules for the formation of a discotic mesophase are proposed.