Dynamics of nuclear recoil: QM-BOMD simulations of model systems following β-decay
文献信息
Rasmus Fromsejer, Kurt V. Mikkelsen, Lars Hemmingsen
The kinetic recoil energy received by the daughter nucleus in a nuclear decay is often large enough to affect the structure around the nucleus in chemical systems. The coinciding element change which typically occurs in a nuclear decay may additionally incur a structural reorganization. The effects of these phenomena on chemical systems where radio-isotopes are used are often little-known or neglected because the dynamics of nuclear decay is difficult to observe experimentally. In this work, QM-MD simulations are used to investigate local fs to ps dynamics following the β-decay of 111Ag to 111Cd in systems modelled on the metal-sensing CueR protein. An adiabatic approximation is applied, assuming that the electronic structure relaxes rapidly after the decay. PM7-MD simulations of recoil dynamics of the model systems show significant structural changes and bonding interactions that depend on the magnitude and direction of the recoil. We find that, in general, the kinetic recoil energy is rapidly distributed (<5 ps) uniformly throughout the systems in the studied scenarios.
相关文献
Jet-cooled vibronic spectroscopy of potential intermediates along the pathway to PAH: phenylcyclopenta-1,3-diene
Josh J. Newby, Ching-Ping Liu, Christian W. Müller, Timothy S. Zwier
DOI: 10.1039/B903827B
The formation of colloidal coppernanoparticles stabilized by zinc stearate: one-pot single-step synthesis and characterization of the core–shell particles
André Rittermeier, Shaojun Miao, Xiaoning Zhang, Maurits W. E. van den Berg, Shankhamala Kundu, Yuemin Wang, Sabine Schimpf, Elke Löffler, Roland A. Fischer, Martin Muhler
DOI: 10.1039/B908034A
Kinetics of hydrogen-transfer isomerizations of butoxyl radicals
Jingjing Zheng, Donald G. Truhlar
DOI: 10.1039/B927504E
The use of nanometer-sized hydrographene species for support material for fuel cell electrode catalysts: a theoretical proposal
Takashi Yumura, Keisuke Kimura, Hisayoshi Kobayashi, Ryo Tanaka, Norio Okumura, Tokio Yamabe
DOI: 10.1039/B905866D
Host–guest chemistry of the (N,N′-diarylacetamidine)rhodium(iii) complex in zeolite Y‡
António M. Fonseca, Sara Gonçalves, Pier Parpot, Isabel C. Neves
DOI: 10.1039/B901762N
Elucidation of oxyanion coordination geometries at solid surfaces of varied electric field strengths
Jean-François Boily
DOI: 10.1039/B909925E
Photophysics of aromatic thiourea derivatives and their complexes with anions. Fast and ultrafast spectroscopic investigations
Tiziana Del Giacco, Benedetta Carlotti, Stefano De Solis, Arianna Barbafina, Fausto Elisei
DOI: 10.1039/B927442A
Global analysis of Förster resonance energy transfer in live cells measured by fluorescence lifetime imaging microscopy exploiting the rise time of acceptor fluorescence
Sergey P. Laptenok, Katharine M. Mullen, Ivo H. M. van Stokkum
DOI: 10.1039/B919700A
您可能还喜欢
甲基双烯双酮(CAS号:5173-46-6)通常如何合成?
甲基双烯双酮可以通过多种途径合成。一种常见的合成方法是通过甲基化和环化反应,先由4-甲基-9-烯-1,3-二酮合成,然后进行环化反应得到目标产物。具体的合成路线...
如何处理含有tert-butyl 3,5-difluorobenzoate(CAS号:467442-11-1)的废料?
处理含有tert-butyl 3,5-difluorobenzoate(CAS号:467442-11-1)的废液时,应首先收集并密封,避免泄漏。随后,建议通过焚...
4-二甲氧基甲基-2-(三氟甲基)嘧啶(CAS号:878760-47-5)通常如何合成?
4-二甲氧基甲基-2-(三氟甲基)嘧啶通常通过三氟甲基化反应合成。首先,将2-氯嘧啶与三氟甲基锂在惰性溶剂中反应,然后将得到的三氟甲基化中间体与二甲氧基甲基化试...
WRW4(CAS号:878557-55-2)的主要用途是什么?
WRW4主要应用于科学研究领域,尤其是在合成化学和有机合成方面。由于其特殊的化学性质,它可能被用于特定的化学反应或合成过程。
什么是6-O-(三异丙基硅基)-D-葡萄烯糖(CAS号:137915-37-8)?
6-O-(三异丙基硅基)-D-葡萄烯糖是一种有机化合物,化学名为1,5-Anhydro-2-deoxy-6-O-(triisopropylsilyl)-D-ar...
N-Benzyl-N,N-dimethyl-2-phenoxyethanaminium(CAS号:7181-73-9)的主要用途是什么?
N-Benzyl-N,N-dimethyl-2-phenoxyethanaminium在有机合成中被用作保护基团,可以用于保护氨基,提高反应的选择性和产率。此外...
什么是3-(Cyclohex-1-en-1-yl)acrylic acid(CAS号:56453-88-4)?
3-(Cyclohex-1-en-1-yl)acrylic acid,简称3-环己烯-1-烯丙酸,是一种含有环己烯基团的丙烯酸衍生物,用于合成其他化合物或作为有...
如何储存(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-amine(CAS号:1055949-62-6)?
应将(1R)-7-氟-1,2,3,4-四氢萘胺储存于阴凉、干燥、通风良好的地方,远离火源和热源。避免与氧化剂、酸类接触。使用合适的容器,密封保存。
3-甲基苯并呋喃-2-羧酸(CAS号:24673-56-1)的主要用途是什么?
3-甲基苯并呋喃-2-羧酸主要用作合成其他化合物的中间体,如药物合成、有机合成等领域。此外,该化合物在某些领域作为化学试剂或分析试剂使用。
孕烷醇酮(CAS号:128-20-1)适用哪些法规指南?
孕烷醇酮(CAS号:128-20-1)需遵守GHS(全球化学品统一分类和标签制度)的相关分类和标签要求,主要涉及健康危害、环境危害和物理化学危害。此外,还需要遵...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![L-Lysine,N6-[2-[[(1,1-dimethylethoxy)carbonyl]amino]benzoyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]- structure L-Lysine,N6-[2-[[(1,1-dimethylethoxy)carbonyl]amino]benzoyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]- structure](https://cnstatic.chemtradehub.com/structs/159/159322-59-5-c046.webp)


![1-Oxa-8-azaspiro[4.5]decan-3-ol structure 1-Oxa-8-azaspiro[4.5]decan-3-ol structure](https://cnstatic.chemtradehub.com/structs/757/757239-76-2-a0ec.webp)