Relevant bibliographies by topics / Reactive MD

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers

Academic literature on the topic 'Reactive MD'

Author: Grafiati
Published: 4 June 2021
Last updated: 15 February 2022

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Journal articles on the topic "Reactive MD"

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Zeng, Jinzhe, Liqun Cao, Chih-Hao Chin, Haisheng Ren, John Z. H. Zhang, and Tong Zhu. "ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations." Physical Chemistry Chemical Physics 22, no. 2 (2020): 683–91. http://dx.doi.org/10.1039/c9cp05091d.

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Li, Ji Zhou, Xu Yin Yuan, Ming Tian, Hao Ran Ji, and Wan Jiang. "Decolorization of Reactive Brilliant Red X-3B Simulated Dye Water by Novel Coagulants." Materials Science Forum 743-744 (January 2013): 665–68. http://dx.doi.org/10.4028/www.scientific.net/msf.743-744.665.

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Five novel coagulants, DC-491, Fennofix K97, BWD-01, MD-03 and MD-04 were chosen to treat reactive brilliant red X-3B simulated wastewater by jar tests. The results showed that the decolorization efficiencies were all higher than 75% at initial pH 8.2 and temperature 20 after 20 minutes of reaction. Then, two typical coagulants, BWD-01 and MD-04 which had better performance were chosen to study the effect of dye removal of X-3B at different operating parameters, including coagulant dosage, pH, sedimentaion time and reaction temperature of simulated wastewater. Decolorization efficiency of MD-0
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Fei, Chengwen, Yao Wang, Yu Gong, Hui Xu, Qian Yu, and Yuling Shi. "Acquired reactive perforating collagenosis." Medicine 95, no. 30 (2016): e4305. http://dx.doi.org/10.1097/md.0000000000004305.

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Zhang, Xinyue, Yan Yang, and Shiying Shao. "Acquired reactive perforating collagenosis." Medicine 99, no. 22 (2020): e20391. http://dx.doi.org/10.1097/md.0000000000020391.

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Goga, Nicolae, Leonhard Mayrhofer, Ionut Tranca, et al. "A Review of Recent Developments in Molecular Dynamics Simulations of the Photoelectrochemical Water Splitting Process." Catalysts 11, no. 7 (2021): 807. http://dx.doi.org/10.3390/catal11070807.

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In this review, we provide a short overview of the Molecular Dynamics (MD) method and how it can be used to model the water splitting process in photoelectrochemical hydrogen production. We cover classical non-reactive and reactive MD techniques as well as multiscale extensions combining classical MD with quantum chemical and continuum methods. Selected examples of MD investigations of various aqueous semiconductor interfaces with a special focus on TiO2 are discussed. Finally, we identify gaps in the current state-of-the-art where further developments will be needed for better utilization of
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Zhang, Wenyan, and Shusen Zheng. "Reactive lymphoid hyperplasia of the liver." Medicine 98, no. 30 (2019): e16491. http://dx.doi.org/10.1097/md.0000000000016491.

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Heijmans, Koen, Amar Deep Pathak, Pablo Solano-López, Domenico Giordano, Silvia Nedea, and David Smeulders. "Thermal Boundary Characteristics of Homo-/Heterogeneous Interfaces." Nanomaterials 9, no. 5 (2019): 663. http://dx.doi.org/10.3390/nano9050663.

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The interface of two solids in contact introduces a thermal boundary resistance (TBR), which is challenging to measure from experiments. Besides, if the interface is reactive, it can form an intermediate recrystallized or amorphous region, and extra influencing phenomena are introduced. Reactive force field Molecular Dynamics (ReaxFF MD) is used to study these interfacial phenomena at the (non-)reactive interface. The non-reactive interfaces are compared using a phenomenological theory (PT), predicting the temperature discontinuity at the interface. By connecting ReaxFF MD and PT we confirm a
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Cheng, Tao, Alessandro Fortunelli, and William A. Goddard. "Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics." Proceedings of the National Academy of Sciences 116, no. 16 (2019): 7718–22. http://dx.doi.org/10.1073/pnas.1821709116.

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Electrocatalysis provides a powerful means to selectively transform molecules, but a serious impediment in making rapid progress is the lack of a molecular-based understanding of the reactive mechanisms or intermediates at the electrode–electrolyte interface (EEI). Recent experimental techniques have been developed for operando identification of reaction intermediates using surface infrared (IR) and Raman spectroscopy. However, large noises in the experimental spectrum pose great challenges in resolving the atomistic structures of reactive intermediates. To provide an interpretation of these e
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Snyder, Brandon, Shawn Munford, Chris Connaboy, Hugh Lamont, Shala Davis, and Gavin Moir. "Assessing Plyometric Ability during Vertical Jumps Performed by Adults and Adolescents." Sports 6, no. 4 (2018): 132. http://dx.doi.org/10.3390/sports6040132.

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The purpose of this study was to compare different methods for assessing plyometric ability during countermovement (CMJ) and drop jumps (DJ) in a group of adults and adolescents. Ten resistance-trained adult men (age: 22.6 ± 1.6 years) and ten adolescent male basketball players (age: 16.5 ± 0.7 years) performed a CMJ and a DJ from a height of 0.40 m. Jump height (JH), contact time, normalized work (WNORM), and power output (PONORM) during the absorption and propulsion phases were calculated from force platforms and 3-D motion analysis data. Plyometric ability was assessed using the modified re
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Hot, Arnaud, Myew-Ling Toh, Brigitte Coppéré, et al. "Reactive Hemophagocytic Syndrome in Adult-Onset Still Disease." Medicine 89, no. 1 (2010): 37–46. http://dx.doi.org/10.1097/md.0b013e3181caf100.

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Dissertations / Theses on the topic "Reactive MD"

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Wang, Guangyu. "An MD-SPH Coupled Method for the Simulation of Reactive Energetic Materials." University of Cincinnati / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1491559185266293.

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Schönfelder, Thomas. "Development of a Reactive Simulation Concept for Twin Polymerization." Doctoral thesis, Universitätsbibliothek Chemnitz, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-148145.

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Die vorliegende Arbeit konzentriert sich auf die Entwicklung und Validierung eines reaktiven Kraftfelds (ReaxFF) für die Strukturbildungsprozesse der Zwillingspolymerisation (ZP). Die ZP ist eine neue Synthesemethode zur Herstellung nanostrukturierter Hybridmaterialien, wie beispielsweise nanostrukturierter Kohlenstoffe als Gasspeichermedium. Die ZP beruht dabei auf der Verwendung geeigneter Zwillingsmonomere, die kovalent gebundene organische und anorganische Strukturkomponenten aufweisen. Innerhalb der Polymerisation werden die Komponenten neu verknüpft, sodass mehrere ineinander verwobene T
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Heinze, Georg. "Untersuchung von Oxidationsprozessen an Siliziumnanodrähten mittels Molekulardynamik." Bachelor's thesis, Universitätsbibliothek Chemnitz, 2018. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-231999.

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Siliziumnanodrähte (SiNWs) bieten eine aussichtsreiche Grundlage zur Entwicklung neuartiger nanoelektronischer Bauelemente, wie Feldeffekttransistoren oder Sensoren. Dabei ist insbesondere die Oxidation der Drähte interessant, weil diese weitreichenden Einfluss auf die elektronischen Eigenschaften der Bauelemente hat, die aus den SiNWs gefertigt werden. Die Größe der untersuchten Strukturen erfordert eine atomistische Analyse des Oxidationsprozesses. In der vorliegenden Arbeit wird der bisher wenig verstandene Beginn der Oxidation dünner Drähte molekulardynamisch simuliert, wobei als Potential
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Lorenz, Erik E. "Atomistische Modellierung und Simulation des Filmwachstums bei Gasphasenabscheidungen." Master's thesis, Universitätsbibliothek Chemnitz, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-159520.

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Gasphasenabscheidungen werden zur Produktion dünner Schichten in der Mikro- und Nanoelektronik benutzt, um eine präzise Kontrolle der Schichtdicke im Sub-Nanometer-Bereich zu erreichen. Elektronische Eigenschaften der Schichten werden dabei von strukturellen Eigenschaften determiniert, deren Bestimmung mit hohem experimentellem Aufwand verbunden ist. Die vorliegende Arbeit erweitert ein hochparalleles Modell zur atomistischen Simulation des Wachstums und der Struktur von Dünnschichten, welches Molekulardynamik (MD) und Kinetic Monte Carlo-Methoden (KMC) kombiniert, um die Beschreibung beliebig
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Förster, Anja. "Reaction Paths of Repair Fragments on Damaged Ultra-low-k Surfaces." Master's thesis, Universitätsbibliothek Chemnitz, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-160903.

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In the present work, the plasma repair for damaged ultra-low-k (ULK) materials, newly developed at the Fraunhofer ENAS, is studied with density functional theory (DFT) and molecular dynamic (MD) methods to obtain new insights into this repair mechanism. The ULK materials owe their low dielectric constant (k-value) to the insertion of k-value lowering methyl groups. During the manufacturing process, the ULK materials are damaged and their k-values increase due to the adsorbtion of hydroxyl groups (OH-damage) and hydrogen atoms (H-damage) that replaced themethyl groups. The first investigation p
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Lorenz, Erik E. "Atomistische Modellierung und Simulation des Filmwachstums bei Gasphasenabscheidungen." Master's thesis, Fraunhofer ENAS, 2014. https://monarch.qucosa.de/id/qucosa%3A20181.

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Gasphasenabscheidungen werden zur Produktion dünner Schichten in der Mikro- und Nanoelektronik benutzt, um eine präzise Kontrolle der Schichtdicke im Sub-Nanometer-Bereich zu erreichen. Elektronische Eigenschaften der Schichten werden dabei von strukturellen Eigenschaften determiniert, deren Bestimmung mit hohem experimentellem Aufwand verbunden ist. Die vorliegende Arbeit erweitert ein hochparalleles Modell zur atomistischen Simulation des Wachstums und der Struktur von Dünnschichten, welches Molekulardynamik (MD) und Kinetic Monte Carlo-Methoden (KMC) kombiniert, um die Beschreibung beliebig
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Creazzo, Fabrizio. "Oxygen evolution reaction at cobalt oxides/water interfaces : heterogeneous electrocatalysis by DFT-MD simulations & metadynamics Ab initio molecular dynamics study of an aqueous NaCl solution under an electric field Ionic diffusion and proton transfer in aqueous solutions of alkali metal salts Ionic Diffusion and Proton Transfer in Aqueous Solutions under an Electric Field: State-of-The-Art Ionic diffusion and proton transfer of MgCl2 and CaCl2 aqueous solutions: an ab initio study under electric field DFT-MD of the (110)-Co 3 O 4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment Enhanced conductivity of water at the electrified air–water interface: a DFT-MD characterization Ions tune interfacial water structure and modulate hydrophobic interactions at silica surfaces." Thesis, université Paris-Saclay, 2020. http://www.theses.fr/2020UPASE012.

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Dans cette thèse, des simulations DFT-MD couplées à des techniques inno-vantes de métadynamique, sont appliquées pour acquérir une compréhensionglobale des interfaces aqueuses d'oxyde de cobalt Co3O4 et CoO(OH) dansla catalyse de la réaction d'évolution de l'oxygène (OER), et ainsi éventuellement aider à la conception de nouveaux catalyseurs basés sur des matériaux non précieux, un domaine clé de la recherche scientifique et technologique, particulièrement important pour l'économie de l'hydrogène, pour les technologies vertes dans une période de temps avec une demande toujours plus croissantee
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Heinze, Georg. "Untersuchung von Oxidationsprozessen an Siliziumnanodrähten mittels Molekulardynamik." Bachelor's thesis, 2017. https://monarch.qucosa.de/id/qucosa%3A20849.

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Siliziumnanodrähte (SiNWs) bieten eine aussichtsreiche Grundlage zur Entwicklung neuartiger nanoelektronischer Bauelemente, wie Feldeffekttransistoren oder Sensoren. Dabei ist insbesondere die Oxidation der Drähte interessant, weil diese weitreichenden Einfluss auf die elektronischen Eigenschaften der Bauelemente hat, die aus den SiNWs gefertigt werden. Die Größe der untersuchten Strukturen erfordert eine atomistische Analyse des Oxidationsprozesses. In der vorliegenden Arbeit wird der bisher wenig verstandene Beginn der Oxidation dünner Drähte molekulardynamisch simuliert, wobei als Potential
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Heinze, Georg. "Molekulardynamische Simulation der Oxidation dünner Siliziumnanodrähte: Einfluss von Draht- und Prozessparametern auf die Struktur." 2018. https://monarch.qucosa.de/id/qucosa%3A32834.

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Siliziumnanodrähte (SiNWs) bieten aufgrund ihrer exzellenten elektrostatischen Kontrollierbarkeit eine gute Grundlage für die Entwicklung neuartiger Bauelemente, wie rekonfigurierbarer Feldeffekttransistoren (RFETs). Da SiNWs durch die Oxidation gezielt verzerrt werden können und diese Verzerrung die Bandstruktur des Siliziums verändert, bietet der Oxidationsprozess eine Möglichkeit, die Leitungseigenschaften der RFETs zu modulieren und eine symmetrische Transfercharakteristik zu erhalten. Die Untersuchung von SiNWs mit Durchmessern im einstelligen Nanometerbereich bedarf eines atomistischen A
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Förster, Anja. "Reaction Paths of Repair Fragments on Damaged Ultra-low-k Surfaces." Master's thesis, 2014. https://monarch.qucosa.de/id/qucosa%3A19167.

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In the present work, the plasma repair for damaged ultra-low-k (ULK) materials, newly developed at the Fraunhofer ENAS, is studied with density functional theory (DFT) and molecular dynamic (MD) methods to obtain new insights into this repair mechanism. The ULK materials owe their low dielectric constant (k-value) to the insertion of k-value lowering methyl groups. During the manufacturing process, the ULK materials are damaged and their k-values increase due to the adsorbtion of hydroxyl groups (OH-damage) and hydrogen atoms (H-damage) that replaced themethyl groups. The first investigation p
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Books on the topic "Reactive MD"

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York, Rebecca. Chain reaction. Harlequin, 2006.

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Raff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.001.0001.

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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic
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Fox, Raymond. The Use of Self. Oxford University Press, 2011. http://dx.doi.org/10.1093/oso/9780190616144.001.0001.

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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic
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Book chapters on the topic "Reactive MD"

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ayu, Maristiana, Lindrianasari, and Fitra Dharma. "Investor reaction to earnings announcements moderated by management discussion and analysis (MD&A)." In The Future Opportunities and Challenges of Business in Digital Era 4.0. Routledge, 2020. http://dx.doi.org/10.1201/9780367853778-42.

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Raff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. "Fitting Potential Energy Hypersurfaces." In Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.003.0005.

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Molecular dynamics (MD) and Monte Carlo (MC) simulations are the two most powerful methods for the investigation of dynamic behavior of atomic and molecular motions of complex systems. To date, such studies have been used to investigate chemical reaction mechanisms, energy transfer pathways, reaction rates, and product yields in a wide array of polyatomic systems. In addition, MD/MC methods have been successfully applied for the investigation of gas-surface reactions, diffusion on surfaces and in the bulk, membrane transport, and synthesis of diamond using chemical vapor deposition (CVD) techniques. The structure of vapor deposited rare gas matrices has been studied using trajectories procedures. If the chemical reaction of interest contains three atoms or fewer, various types of quantum and semiclassical calculations can be brought to bear on the problem. These methods include wave packet studies, close-coupling calculations at various levels of accuracy, and S-matrix theory. Several excellent review articles have been published describing the principal techniques and problems involved in conducting MD studies; the reader may wish to consult these as background material for this discussion. With the advent of relatively inexpensive, powerful personal computers, MD/MC simulations have become routine. Once the potential-energy hypersurface for the system has been obtained, the computations are straightforward, though time-consuming. In the majority of cases, the computational time required is on the order of hours to a few days. However, the accuracy of these simulations depends critically on the accuracy of the potential hypersurface used. The major problem associated with MD/MC investigations is the development of a potential-energy hypersurface whose topographical features are sufficiently close to those of the true, but unknown, surface that the results of the calculations are experimentally meaningful. Once the potential surface is chosen or computed, all the results from any quantum mechanical, semiclassical, or classical scattering or equilibrium calculation are determined. The only purpose of the MD calculations is to ascertain what these results are. Therefore, the most critical part of any MD/MC study is the development of the potential-energy hypersurface and the associated force field.
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Raff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. "Neural Network Methods for Data Analysis and Statistical Error Reduction." In Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.003.0013.

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The use of neural networks (NNs) to predict an outcome or the output results as a function of a set of input parameters has been gaining wider acceptance with the advance in computer technology as well as with an increased awareness of the potential of NNs. A neural network is first trained to learn the underlying functional relationship between the output and the input parameters by providing it with a large number of data points, where each data point corresponds to a set of output and input parameters. Sumpter and Noid demonstrated the use of NNs to map the vibrational motion derived from the vibrational spectra onto a PES with relatively high accuracy. In another application, Sumpter et al. trained an NN to learn the relation between the phase-space points along a trajectory and the mode energies for stretching, torsion, and bending vibrations of H2O2. Likewise, Nami et al. demonstrated the use of NNs to determine the TiO2 deposition rates in a chemical vapor deposition (CVD) process from the knowledge of a range of deposition conditions. In view of the success achieved in obtaining interpolated values of the PESs for multi-atomic systems using an NN trained by the ab initio energy values for a large number of configurations, it is reasonable to ask whether we can successfully compute the results of an MD trajectory for a chemical reaction using an NN trained by the data obtained by previous MD simulations. If this can be done successfully, it becomes possible to execute a small number of trajectories, M, and then utilize the results of these trajectories as a database to train an NN to predict the final results of a very large number of trajectories N, where N >> M, that can be used to increase the statistical accuracy of the MD calculations and to further explore the dependence of the trajectory results upon a wide variety of variables without actually having to perform any further numerical integrations. In effect, the NN replaces the computationally laborious numerical integrations.
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Raff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. "Summary, Conclusions, and Future Trends." In Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.003.0015.

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Since the introduction of classical and semiclassical molecular dynamics (MD) methods in the 1960s and Gaussian procedures to conduct electronic structure calculations in the 1970s, a principal objective of theoretical chemistry has been to combine the two methods so that MD and quantum mechanical studies can be conducted on ab initio potential surfaces. Although numerous procedures have been attempted, the goal of first principles, ab initio dynamics calculations has proven to be elusive when the system contains five or more atoms moving in unrestricted three-dimensional space. For many years, the conventional wisdom has been that ab initio MD calculations for complex systems containing five or more atoms with several open reaction channels are presently beyond our computational capabilities. The rationale for this view are (a) the inherent difficulty of high level ab initio quantum calculations on complex systems that may take numerous, large-scale computations impossible, (b) the large dimensionality of the configuration space for such systems that makes it necessary to examine prohibitively large numbers of nuclear configurations, and (c) the extreme difficulty associated with obtaining sufficiently converged results to permit accurate interpolation of numerical data obtained from electronic structure calculations when the dimensionality of the system is nine or greater. Neural networks (NN) derive their name from the fact that their interlocking structure superficially resembles the neural network of a human brain and from the fact that NNs can sense the underlying correlations that exist in a database and properly map them in a manner analogous to the way a human brain can execute pattern recognition. Artificial neurons were first proposed in 1943 by Warren McCulloch, a neurophysiologist, and Walter Pitts, an MIT logician. NNs have been employed by engineers for decades to assist in the solution of a multitude of problems. Nevertheless, the power of NNs to assist in the solution of numerous problems that occur in chemical reaction dynamics is just now being realized by the chemistry community.
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Naito, Akira, Yugo Tasei, Batsaikhan Mijiddorj, Izuru Kawamura, and Kazuyoshi Ueda. "Microwave Heating of Liquid Crystals and Ethanol-Hexane Mixed Solution and Its Features (Review)." In Microwave Heating - Electromagnetic Fields Causing Thermal and Non-Thermal Effects. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.97356.

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Microwave heating is widely used to accelerate organic reactions in the chemistry field. However, the effect of microwaves on chemical reaction has not yet been well characterized at the molecular level. In this review chapter, microwave heating processes of liquid crystals and an ethanol-hexane mixed solution under microwave irradiation were experimentally and theoretically investigated using in situ microwave irradiation nuclear magnetic resonance (NMR) spectroscopy and molecular dynamics (MD) simulation, respectively. The temperature of the solution under microwave irradiation was estimated from a chemical shift calibrated temperature (CSC-temperature) which was determined from the temperature dependence of the 1H chemical shift. The CSC-temperatures of CH2 and CH3 non-polar protons of ethanol reflect the bulk temperature of a solution by the thermal microwave effect. The lower CSC-temperature of the OH polar protons in ethanol and much higher CSC-temperature of H-C=N (7′) and CH3-O (α’) protons of N-(4-methoxybenzyliden)-4-butylaniline with respect to the bulk temperature are attributed to the non-thermal microwave effects. According to the MD simulation under microwave irradiation, the number of hydrogen bonds increased in the ethanol-hexane mixed solution as a result of a non-thermal microwave effect. It is concluded that a coherently ordered low entropy state of polar molecules is induced by a non-thermal microwave effect. The ordered state induces molecular interaction, which may accelerate the chemical reaction rate between molecules with polar groups.
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Raff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. "Configuration Space Sampling Methods." In Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.003.0008.

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In order to achieve the maximum accuracy in characterizing the PES and the associated force fields for an MD investigation, careful preparation of the database is an essential step in the process. The points that must be addressed include the following: 1. The total volume of configuration space is extremely large, and its size increases as the internal energy of the system rises. For example, consider a four-atom system. For this system, at least six internal coordinates must be specified to determine the spatial configuration of the molecular system. At a given internal energy, each of these six coordinates can span a continuous range of values from some minimum to some maximum. If each variable range is divided into 100 equal increments and the potential energy of the system computed by some ab initio method for all possible configurations of the system, a total of 1006or 1012 electronic structure calculations would need to be executed. This is clearly beyond the computational capabilities of any computational system currently in existence. Grid sampling methods can and have been used effectively for three atom systems. However, for more complex systems, it is essential that procedures be developed that permit the regions of configuration space that are important in the reaction dynamics to be identified. 2. Sampling methods usually should be optimized to produce a reasonably uniform density of data points in those regions of configuration space that are important in the dynamics. If this is not done and there are regions of very high point density and others with low point density, no fitting technique will function well. The parameters of the method will adjust themselves to fit regions of high density preferentially over those with low density even when the low-density regions may be more important in the dynamics. An exception to the need to have an approximately uniform density of points in the database occurs in regions where the potential gradient is large. In such regions, the density of points in the database will need to be larger than in regions in which the gradient is small.
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Conference papers on the topic "Reactive MD"

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Liu, Gui Rong, Guang Yu Wang, Qing Peng, and Suvranu De. "A micro-macro coupling approach of MD-SPH method for reactive energetic materials." In SHOCK COMPRESSION OF CONDENSED MATTER - 2015: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. Author(s), 2017. http://dx.doi.org/10.1063/1.4971540.

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Li, Longqiu, Ming Xu, Wenping Song, Guangyu Zhang, and Andrey Ovcharenko. "Molecular Dynamics Simulation to Study the Effect of Empirical Potential Functions on Modeling of Diamond-Like Carbon." In ASME 2013 Conference on Information Storage and Processing Systems. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/isps2013-2914.

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Molecular dynamics (MD) simulations is an effective method to investigate the mechanical and tribological properties of amorphous carbon since the coordinates of all atoms can be calculated as a function of time. Several empirical potentials can be used to model the interatomic interactions of carbon atoms, including the Tersoff potential, the Reactive Bond Order (REBO) potential and its revised versions, and the Reactive Force Field (ReaxFF) potential. The choice of empirical potential is one of the fundamental and important assumptions in the MD approach since it can affect the properties of
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Dong, Yuan, and Jian Lin. "Reactive Molecular Dynamics Simulation of Graphene-Based Nanomaterials Produced by Confined Heating of Polymer." In ASME 2016 5th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/mnhmt2016-6716.

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The graphene-based nanomaterial has great potential as catalyst and supercapacitors. In this paper we study the pyrolysis of polymers in a nanosecond time scale with the reactive molecular dynamics (MD) simulations using ReaxFF potential. It is found that the confined heating will produce graphene-like nanostructures out of two kinds of polymers: polyimide and polyether ether ketone. The peak pressure achieves above 3GPa with a processing temperature of 3000K. It indicates that the local high temperature and pressure can convert polymer to graphene-based nanomaterials without metal catalyst, w
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Hussain, Sajjad, Mohamed Saher Dahroug, Belinda Mikalsen, et al. "Enabling Technologies Help Drilling an Extreme ERD Well on Brage Field, North Sea." In SPE/IADC International Drilling Conference and Exhibition. SPE, 2021. http://dx.doi.org/10.2118/204134-ms.

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Abstract Drilling a nine km (Kilometers) extreme ERD (Extended Reach Drilling) well by a rig which was initially designed for six km and on a platform that did not provide any empty well slot posed a challenge to the Brage asset team. The well (A-36 A/B) was planned with an ambitious slot recovery operation removing all casing strings to surface to allow for a 24-inch sidetrack. Due to unexpected challenges during the slot recovery only a 19-m window between the 28-in conductor shoe (at 315-m MD) and the old 13 3/8-in casing stump was available. A very successful kick-off using a mud motor and
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Tan, Peng, Yanhui Feng, Liu Cui, and Xinxin Zhang. "Heat Conduction Simulation in Double-Walled Carbon Nanotubes With Intertube Additional Atoms." In ASME 2014 12th International Conference on Nanochannels, Microchannels, and Minichannels collocated with the ASME 2014 4th Joint US-European Fluids Engineering Division Summer Meeting. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/icnmm2014-22191.

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Heat conduction of double-walled carbon nanotubes (DWCNTs) with intertube additional carbon atoms was investigated using molecular dynamics (MD) simulation method. The interaction between carbon atoms was modeled using the Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) Potential. The related phonon density of states (DOS) was analyzed to help explain the heat conduction mechanism. It is indicated that intertube additional atoms of DWCNT will weaken the heat conduction along the axis. The addition of intertube atoms, which are covalently bonded to the inner and outer tubes, lead
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Alviso, D., P. Scouflaire, D. Lacoste, N. Darabiha, and J. C. Rolon. "Experimental and Numerical Characterization of the Methyl Decanoate Combustion in Laminar Counterflow Spray Premixed Flames." In ASME Turbo Expo 2013: Turbine Technical Conference and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/gt2013-95593.

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Biodiesel is a mixture of long chain fatty acid methyl esters used mainly in compression ignition engines. In order to improve engine performance, an understanding of its fundamental properties and the combustion pathways is required. A surrogate fuel: methyl decanoate (MD) is used in order to simplify the models and experiments. This study presents new data for MD combustion in a laminar counterflow premixed flame configuration (spray MD/air against methane/air) at atmospheric pressure, for different strain rate and equivalence ratio conditions. The visible and UV chemiluminescence of the exc
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Li, H. Y., L. Zhang, and Y. Zhang. "A research on the correlation between MD&A disclosure and short-term market reaction: based on requirements on preparation of MD&A in China in 2012." In International conference on Management Innovation and Information Technology. WIT Press, 2014. http://dx.doi.org/10.2495/miit131902.

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Bluestein, Danny, João S. Soares, Peng Zhang, et al. "Multiscale Modeling of Flow Induced Thrombogenicity With Dissipative Particle Dynamics (DPD) and Molecular Dynamics (MD)." In ASME 2013 Conference on Frontiers in Medical Devices: Applications of Computer Modeling and Simulation. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/fmd2013-16176.

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The coagulation cascade of blood may be initiated by flow induced platelet activation, which prompts clot formation in prosthetic cardiovascular devices and arterial disease processes. While platelet activation may be induced by biochemical agonists, shear stresses arising from pathological flow patterns enhance the propensity of platelets to activate and initiate the intrinsic pathway of coagulation, leading to thrombosis. Upon activation platelets undergo complex biochemical and morphological changes: organelles are centralized, membrane glycoproteins undergo conformational changes, and adhe
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Elapolu, Mohan S. R., and Alireza Tabarraei. "Stress Corrosion Cracking of Graphene." In ASME 2020 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2020. http://dx.doi.org/10.1115/imece2020-23842.

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Abstract We use molecular dynamics (MD) simulations to study the stress corrosion cracking (SCC) of monolayer graphene sheets with an initial edge cracks. Two types of edge cracks are considered in the simulations; one with armchair edges and another one with zigzag edges. All the simulations are conducted at 300 K and the corrosive environment is O2 molecules. Tensile stresses are induced in the graphene sheet by applying mode–I loading. To understand the mechanism of the sub–critical crack growth during SCC, we expose the graphene sheets to O2 molecules at strains of 0.047 and 0.076. Our MD
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Smith, Grant, Scott Bardenhagen, and John Nairn. "Mesoscale Modeling of Al/Ni Composites." In 2019 15th Hypervelocity Impact Symposium. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/hvis2019-091.

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Abstract Granular composite formulations involving metal/metal [1,2] (intermetallic) reactions have been investigated for a number of applications. Interfaces between metallic particles have been attributed particular importance due to their ability to form localized hotspots, where the local temperature of the granular composite may significantly exceed the global temperature, leading to a localized reaction initiation that may initiate a global reaction.3 Understanding of the response of metal/metal granular composites to mechanical loading can be greatly facilitated by mesoscale modeling in
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