Dynamics of nuclear recoil: QM-BOMD simulations of model systems following β-decay
Literature Information
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.
Recommended Journals
Related Literature
Deviation of polarity from linearity in liquid mixtures containing an ionic liquid
Vijay Beniwal, Shashi K. Shukla, Anil Kumar
DOI: 10.1039/C5CP05921F
Theoretical analysis of NMR shieldings in XSe and XTe (X = Si, Ge, Sn and Pb): the spin-rotation constant saga
DOI: 10.1039/C5CP07025B
Excited-state dynamics of guanosine in aqueous solution revealed by time-resolved photoelectron spectroscopy: experiment and theory
Franziska Buchner, Berit Heggen, Hans-Hermann Ritze, Walter Thiel, Andrea Lübcke
DOI: 10.1039/C5CP04394H
Limits and potentials of quantum chemical methods in modelling photosynthetic antennae
Sandro Jurinovich, Carles Curutchet, Benedetta Mennucci
DOI: 10.1039/C5CP00986C
Electrical conductance and structure of copper atomic junctions in the presence of water molecules
Yu Li, Firuz Demir, Satoshi Kaneko, Shintaro Fujii, Tomoaki Nishino, George Kirczenow, Manabu Kiguchi
DOI: 10.1039/C5CP05227K
CO2 adsorption–desorption performance of mesoporous zirconium hydroxide with robust water durability
Y. Kamimura, A. Endo
DOI: 10.1039/C5CP05211D
Titanate cathodes with enhanced electrical properties achieved via growing surface Ni particles toward efficient carbon dioxide electrolysis
Lingting Ye, Shanwen Tao, Kui Xie
DOI: 10.1039/C5CP06742A
X-ray diffraction and high-resolution TEM observations of biopolymer nanoskin-covered metallic copper fine particles: preparative conditions and surface oxidation states
Tetsu Yonezawa, Yoshiki Uchida, Hiroki Tsukamoto
DOI: 10.1039/C5CP06107E
Relationship between vesicle size and steric hindrance influences vesicle rupture on solid supports
DOI: 10.1039/C5CP06786C
You might also like
What precautions should be taken when handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-57-1)?
When handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-5...
What are the physical and chemical properties of 5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9)?
5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9) is a crystalline solid ...
How should (2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) be stored?
(2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) should be stored in a c...
What regulatory guidelines apply to Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 362707-24-2)?
Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 3627...
What are the main uses of 1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride (CAS: 1174834-52-6)?
1,4-Dimethyl-1H-pyrazole-5-sulfonyl chloride is primarily used as an intermediat...
Is Dinaphtho[1,2-b:2',1'-d]furan (CAS: 239-69-0) safe?
Dinaphtho[1,2-b:2',1'-d]furan is generally safe when handled with appropriate pe...
What is the market or research trend for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3)?
The market for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3) i...
What are the physical and chemical properties of 2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1)?
2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1) is a colorless or light yello...
How is 2-Methylchrysene (CAS: 3351-32-4) typically synthesized?
2-Methylchrysene (CAS: 3351-32-4) is typically synthesized via the reaction of c...
Is N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) safe?
N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) is generally considered saf...
Source Journal
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://static.chemtradehub.com/structs/159/159322-59-5-c046.webp)
![4-Chloro-N-{[4-(dimethylamino)phenyl]carbamoyl}benzenesulfonamide structure 4-Chloro-N-{[4-(dimethylamino)phenyl]carbamoyl}benzenesulfonamide structure](https://static.chemtradehub.com/structs/558/5581-42-0-7dcb.webp)
