標(biāo)題: Titlebook: Computational Approaches for Chemistry Under Extreme Conditions; Nir Goldman Book 2019 Springer Nature Switzerland AG 2019 Chemical Reacti [打印本頁(yè)] 作者: 法庭 時(shí)間: 2025-3-21 18:45
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書(shū)目名稱(chēng)Computational Approaches for Chemistry Under Extreme Conditions影響因子(影響力)學(xué)科排名
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書(shū)目名稱(chēng)Computational Approaches for Chemistry Under Extreme Conditions讀者反饋
書(shū)目名稱(chēng)Computational Approaches for Chemistry Under Extreme Conditions讀者反饋學(xué)科排名
作者: aqueduct 時(shí)間: 2025-3-21 23:10
Computational Discovery of New High-Nitrogen Energetic Materials,ental conditions that are required for experimental synthesis of such high-N pentazolate energetic materials. To aid in experimental detection of newly synthesized compounds, XRD patterns and corresponding Raman spectra are calculated for several candidate structures. The ultimate success was achiev作者: Regurgitation 時(shí)間: 2025-3-22 03:32 作者: 北京人起源 時(shí)間: 2025-3-22 07:17
Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales,h is easy to parametrize and yields a model that is orders of magnitude faster than DFT while largely retaining its accuracy. Overall, our methods have potential use for studying complex long time and length scale chemical reactivity at extreme conditions, where there is a significant need for compu作者: 圍裙 時(shí)間: 2025-3-22 11:16 作者: cluster 時(shí)間: 2025-3-22 14:20 作者: cluster 時(shí)間: 2025-3-22 20:16 作者: Essential 時(shí)間: 2025-3-22 22:44
Shock-Induced Chemistry: Molecular Dynamics and Coarse Grain Modeling, the experimental results. We also describe coarse-grained simulations to study the possibility and effectiveness of shock-induced, endothermic, volume-collapsing reactions; these simulations quantify how the various characteristics of the chemical reactions attenuate the propagating shockwave and p作者: Gratulate 時(shí)間: 2025-3-23 05:22
Data-Driven Methods for Building Reduced Kinetic Monte Carlo Models of Complex Chemistry from Molecy extrapolate the behavior of the chemical system by as much as an order of magnitude in time but can also be used to study the dynamics of entirely different chemical trajectories. We will also discuss a new and efficient data-driven algorithm for reducing our learned KMC models using L1-regulariza作者: Jocose 時(shí)間: 2025-3-23 08:50
Computational Approaches for Chemistry Under Extreme Conditions作者: FLASK 時(shí)間: 2025-3-23 10:37 作者: 原告 時(shí)間: 2025-3-23 15:41 作者: Hemodialysis 時(shí)間: 2025-3-23 21:07
Thuy Linh Nguyen,Huu Hung Nguyenh is easy to parametrize and yields a model that is orders of magnitude faster than DFT while largely retaining its accuracy. Overall, our methods have potential use for studying complex long time and length scale chemical reactivity at extreme conditions, where there is a significant need for compu作者: miracle 時(shí)間: 2025-3-23 22:29 作者: 宴會(huì) 時(shí)間: 2025-3-24 05:38 作者: 放牧 時(shí)間: 2025-3-24 10:15
https://doi.org/10.1007/978-3-030-66259-2henius-type rate laws, are compared with those from Continuum simulations and the limitations of the latter has been elaborated on. The study reveals a pressure/temperature regime and mixing conditions, where simple first-order kinetics-based Arrhenius-type relations cannot be applied. The reason ca作者: 暫時(shí)過(guò)來(lái) 時(shí)間: 2025-3-24 13:31 作者: 鞏固 時(shí)間: 2025-3-24 18:52
Temperature Action Monitoring of Main Girdery extrapolate the behavior of the chemical system by as much as an order of magnitude in time but can also be used to study the dynamics of entirely different chemical trajectories. We will also discuss a new and efficient data-driven algorithm for reducing our learned KMC models using L1-regulariza作者: 陶瓷 時(shí)間: 2025-3-24 23:03
Nir GoldmanCompiles state-of-the-art computational approaches in a single source.Presents novel simulation methods over a broad range of application areas.Useful tool for experimentalists and theoreticians, acce作者: 豐滿中國(guó) 時(shí)間: 2025-3-25 02:24 作者: 領(lǐng)帶 時(shí)間: 2025-3-25 06:39
Computational Approaches for Chemistry Under Extreme Conditions978-3-030-05600-1Series ISSN 2542-4491 Series E-ISSN 2542-4483 作者: 我要威脅 時(shí)間: 2025-3-25 10:33
Prashant M. Pawar,Ranjan Ganguliesigning high energy density (HED) experiments. In this chapter, we describe multi-scale modeling/simulation of hydrocarbon polymers done at Sandia and corresponding experiments on Sandia’s Z machine. For polymers, a combination of first-principles simulations using density functional theory (DFT) a作者: 禁止,切斷 時(shí)間: 2025-3-25 13:46 作者: FID 時(shí)間: 2025-3-25 18:23 作者: Flagging 時(shí)間: 2025-3-25 20:15
Thuy Linh Nguyen,Huu Hung Nguyenor materials under reactive conditions. Our methodologies overcome the extreme computational cost of standard Kohn–Sham Density Functional Theory (DFT) by mapping DFT computed simulation data onto functional forms with linear dependence on their parameters. This allows for quick parameterization of 作者: 含沙射影 時(shí)間: 2025-3-26 00:53
Hoang-Le Minh,Van Hai Luong,Cuong-Le Thanholving in an impressive way. In fact, the growth of the computational resources allows for accurate first-principles numerical calculations showing unprecedented predictive power. We review the phenomenological evidence that has recently emerged from state-of-the-art ab initio molecular dynamics sim作者: 裙帶關(guān)系 時(shí)間: 2025-3-26 07:08
Viet-Hung Truong,Phu-Cuong Nguyenctronic structure that take place during the reaction, (2) the many possible initial configurations of reacting species, and (3) the simulation timescales needed for reaction events to occur. In this chapter, we will discuss two methods for meeting these challenges. . is needed to sample initial con作者: Pander 時(shí)間: 2025-3-26 11:33 作者: grounded 時(shí)間: 2025-3-26 15:51 作者: instructive 時(shí)間: 2025-3-26 17:39 作者: 花束 時(shí)間: 2025-3-26 22:52
Tension Force Monitoring of Main Cablemework. As a demonstration, a quantum-derived, particle-based coarse-grain model of an energetic material is used to provide part of the constitutive response in a finite element multiphysics simulation. Bottom-up coarse-grain models of hexahydro-1,3,5-trinitro-.-triazine (RDX) and the methods used 作者: ingestion 時(shí)間: 2025-3-27 03:02 作者: 殺人 時(shí)間: 2025-3-27 08:51 作者: ANTI 時(shí)間: 2025-3-27 11:36 作者: wall-stress 時(shí)間: 2025-3-27 15:12
Computational Discovery of New High-Nitrogen Energetic Materials,d more powerful energetic materials. High-N content translates into much higher heat of formation resulting in much larger energy output, detonation pressure, and velocity upon conversion to large amounts of non-toxic, strongly bonded . gas. This chapter describes recent advances in the computationa作者: 萬(wàn)神殿 時(shí)間: 2025-3-27 18:44 作者: Neuropeptides 時(shí)間: 2025-3-27 23:26
Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales,or materials under reactive conditions. Our methodologies overcome the extreme computational cost of standard Kohn–Sham Density Functional Theory (DFT) by mapping DFT computed simulation data onto functional forms with linear dependence on their parameters. This allows for quick parameterization of 作者: Synchronism 時(shí)間: 2025-3-28 05:42 作者: 同步信息 時(shí)間: 2025-3-28 09:44 作者: 要求比…更好 時(shí)間: 2025-3-28 14:13
Application of ReaxFF-Reactive Molecular Dynamics and Continuum Methods in High-Temperature/Pressureling of combustion processes at high-pressure operating condition is required to determine the reaction rates based on which chemical kinetic models are developed. The current need is to focus on the transfer from low pressure to high-pressure conditions as this can have a significant effect on the作者: Fatten 時(shí)間: 2025-3-28 15:29
Shock-Induced Chemistry: Molecular Dynamics and Coarse Grain Modeling, focuses on recent methods to study shock-induced chemistry using all-atom reactive MD and coarse-grained simulations and their application. We describe insight on the formation of hot spots formed following the shock-induced collapse of pores and their transition to a deflagration wave in high ener作者: 細(xì)絲 時(shí)間: 2025-3-28 19:57 作者: aesthetic 時(shí)間: 2025-3-28 23:27
Toward a Predictive Hierarchical Multiscale Modeling Approach for Energetic Materials,mework. As a demonstration, a quantum-derived, particle-based coarse-grain model of an energetic material is used to provide part of the constitutive response in a finite element multiphysics simulation. Bottom-up coarse-grain models of hexahydro-1,3,5-trinitro-.-triazine (RDX) and the methods used 作者: 枕墊 時(shí)間: 2025-3-29 07:01
Book 2019s. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and
