Search Results - "Zybin, Sergey V"

Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations by Zhang, Luzheng, Zybin, Sergey V, van Duin, Adri C. T, Dasgupta, Siddharth, Goddard, William A, Kober, Edward M

“…We report molecular dynamics (MD) simulations using the first-principles-based ReaxFF reactive force field to study the thermal decomposition of…”
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Detonation Performance of Insensitive Nitrogen-Rich Nitroenamine Energetic Materials Predicted from First-Principles Reactive Molecular Dynamics Simulations by Guo, Dezhou, Wei, Yuanyuan, Zybin, Sergey V., Liu, Yan, Huang, Fenglei, Goddard, William A.

“…Because of the excellent combination of high detonation and low sensitivity properties of the 1,1-diamino-2,2-dinitroethylene (FOX-7) energetic material (EM),…”
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ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials by Liu, Lianchi, Liu, Yi, Zybin, Sergey V, Sun, Huai, Goddard, William A

“…The practical levels of density functional theory (DFT) for solids (LDA, PBE, PW91, B3LYP) are well-known not to account adequately for the London dispersion…”
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Formation of the –N(NO)N(NO)– polymer at high pressure and stabilization at ambient conditions by Xiao, Hai, An, Qi, Goddard, William A., Liu, Wei-Guang, Zybin, Sergey V.

“…A number of exotic structures have been formed through high-pressure chemistry, but applications have been hindered by difficulties in recovering the…”
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Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations by An, Qi, Cheng, Tao, Goddard, William A, Zybin, Sergey V

“…Dihydroxylammonium 5,5′-bis­(tetrazole)-1,1′-diolate (TKX-50) is a newly synthesized energetic material with high energy storage, low impact sensitivity, and…”
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Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms by Furman, David, Kosloff, Ronnie, Dubnikova, Faina, Zybin, Sergey V, Goddard, William A, Rom, Naomi, Hirshberg, Barak, Zeiri, Yehuda

“…Activation energy for the decomposition of explosives is a crucial parameter of performance. The dramatic suppression of activation energy in condensed phase…”
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Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics by An, Qi, Liu, Wei-Guang, Goddard, William. A, Cheng, Tao, Zybin, Sergey V, Xiao, Hai

“…Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) is a recently synthesized energetic material (EM) with most promising performance, including high…”
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Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity by Guo, Dezhou, An, Qi, Goddard, William A, Zybin, Sergey V, Huang, Fenglei

“…To gain an atomistic-level understanding of how compounding the TNT and CL-20 energetic materials into a TNT/CL-20 cocrystal might affect the sensitivity, we…”
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Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation by An, Qi, Goddard, William A, Zybin, Sergey V, Jaramillo-Botero, Andres, Zhou, Tingting

“…We report reactive molecular dynamics simulations using the ReaxFF reactive force field to examine shock-induced hot-spot formation followed by detonation…”
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Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide by Guo, Dezhou, Zybin, Sergey V, Goddard, William A, An, Qi

“…Nitromethane (NM) is widely used in a variety of industrial applications because of its simple molecular structure and its good combustion and detonation…”
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Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate by Budzien, Joanne, Thompson, Aidan P, Zybin, Sergey V

“…Large-scale molecular dynamics simulations and the reactive force field ReaxFF were used to study shock-induced initiation in crystalline pentaerythritol…”
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Increasing Oxygen Balance Leads to Enhanced Performance in Environmentally Acceptable High-Energy Density Materials: Predictions from First-Principles Molecular Dynamics Simulations by Guo, Dezhou, Zybin, Sergey V, Chafin, Andrew P, Goddard, William A

“…Environmental concerns have stimulated the development of green alternatives to environmentally pollutive nitramine compounds used for high-energy density…”
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Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF by Rom, Naomi, Zybin, Sergey V., van Duin, Adri C. T., Goddard, William A., Zeiri, Yehuda, Katz, Gil, Kosloff, Ronnie

“…The decomposition mechanism of hot liquid nitromethane at various compressions was studied using reactive force field (ReaxFF) molecular dynamics simulations…”
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First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations by Rom, Naomi, Hirshberg, Barak, Zeiri, Yehuda, Furman, David, Zybin, Sergey V., Goddard, William A., Kosloff, Ronnie

“…The reaction kinetics of the thermal decomposition of hot, dense liquid TNT was studied from first-principles-based ReaxFF multiscale reactive dynamics…”
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Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations by Merinov, Boris V, Zybin, Sergey V, Naserifar, Saber, Morozov, Sergey, Oppenheim, Julius, Goddard, William A, Lee, Jinuk, Lee, Jae Hyun, Han, Hyea Eun, Choi, Young Cheol, Kim, Seung Ha

“…Ionic liquids (ILs) are promising materials for application in a new generation of Li batteries. They can be used as electrolyte or interlayer or incorporated…”
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High-Energy-Density Material with Magnetically Modulated Ignition by Allen, James E., Zybin, Sergey V., Morozov, Sergey I., O’Sullivan, Owen T., Kawamura, Colton, Waxler, David E., Hooper, Joseph P., Goddard III, William A., Zdilla, Michael J.

“…Preparation of a redox-frustrated high-energy-density energetic material is achieved by gentle protolysis of Mn­[N­(SiMe3)2]2 with the perchlorate salt of the…”
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Reaction Mechanism and Energetics of Decomposition of Tetrakis(1,3-dimethyltetrazol-5-imidoperchloratomanganese(II)) from Quantum-Mechanics-based Reactive Dynamics by Zybin, Sergey V, Morozov, Sergey I, Prakash, Prabhat, Zdilla, Michael J

“…Energetic materials (EMs) are central to construction, space exploration, and defense, but over the past 100 years, their capabilities have improved only…”
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Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics by An, Qi, Liu, Yi, Zybin, Sergey V, Kim, Hyungjun, Goddard, William A

“…We applied the compress-and-shear reactive dynamics (CS-RD) simulation model to study the anisotropic shock sensitivity of cyclotrimethylene trinitramine (RDX)…”
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Characterization of the Solid Electrolyte Interphase at the Li Metal–Ionic Liquid Interface by Yang, Moon Young, Zybin, Sergey V., Das, Tridip, Merinov, Boris V., Goddard, William A., Mok, Eun Kyung, Hah, Hoe Jin, Han, Hyea Eun, Choi, Young Cheol, Kim, Seung Ha

“…The solid electrolyte interphase (SEI) forms on electrode surfaces from decomposition of the electrolyte. However, there is almost no atomistic detail of SEI…”
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Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer–Explosive Interface by An, Qi, Goddard, William A, Zybin, Sergey V, Luo, Sheng-Nian

“…In order to elucidate how shocks in heterogeneous materials affect decomposition and reactive processes, we used the ReaxFF reactive force field in reactive…”
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