Quasiclassical trajectory calculations of collisional energy transfer in propane systems: Multiple direct-encounter hard-sphere model
Literature Information
Apichart Linhananta, Kieran F. Lim
Quasiclassical trajectory calculations of collisional energy transfer from highly vibrationally excited propane + rare gas systems are reported. This work extends our hard-sphere model (A. Linhananta and K. F. Lim, Phys. Chem. Chem. Phys., 2000, 2, 1385) to examine the variation of the internal energy during collisions with a rare bath gas. This was accomplished by recording the vibrational and rotational energy of propane after each atom–atom encounter during trajectory simulations of propane + rare gas systems. This provides detailed information of the energy flow during a collision. It was found that collisions with small number of encounters transfer energy efficiently, whereas those with many encounters do not. Detailed analyses reveal that the former collisions arise from trajectories with high initial impact parameter, whereas the latter have small initial impact parameter. The reason behind this is the dependence of collision energy transfer (CET) of large polyatomic molecules on their shape. This is connected to the well-known role of rotational energy transfer (RET) as a gateway for CET.
Recommended Journals

Current Opinion in Solid State & Materials Science

Current Opinion in Colloid & Interface Science

New Journal of Chemistry

Russian Chemical Bulletin

Drug Discovery Today

Chemical Communications

Russian Journal of General Chemistry

Organic Process Research & Development

Russian Journal of Applied Chemistry

Nature Medicine
Related Literature
Regioselective catalytic asymmetric N-alkylation of isoxazol-5-ones with para-quinone methides
Suo-Suo Qi, Zhen-Hui Jiang, Ming-Ming Chu, Yi-Feng Wang, Xue-Yang Chen, Wan-Zhen Ju, Dan-Qian Xu
DOI: 10.1039/D0OB00393J
Mechanism and stereoselectivity of benzylic C–H hydroxylation by Ru–porphyrin: a computational study
Xiahe Chen, Qunmin Wang, Haimin Shen, Guijie Li, Yun-Fang Yang, Yuan-Bin She
DOI: 10.1039/C9OB02415H
Correction: Base-catalyzed C-alkylation of potassium enolates with styrenes via a metal–ene reaction: a mechanistic study
Thierry N. J. Fouquet, Yasuo Norikane
DOI: 10.1039/D0OB90032J
β-Selective xylulofuranosylation via a conformationally-restricted glycosyl donor
Bo-Shun Huang, Todd L. Lowary
DOI: 10.1039/D0OB00260G
Effect of n-alkyl substitution on Cu(ii)-selective chemosensing of rhodamine B derivatives
Santosh Kumar Mishra
DOI: 10.1039/C9OB02439E
Structure elucidation of bacterial nonribosomal lipopeptides
Sebastian Götze, Pierre Stallforth
DOI: 10.1039/C9OB02539A
Photocatalytic xanthate-based radical addition/cyclization reaction sequence toward 2-biphenyl isocyanides: synthesis of 6-alkylated phenanthridines
Pedro López-Mendoza, Luis D. Miranda
DOI: 10.1039/D0OB00136H
You might also like
What regulatory guidelines apply to 6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1)?
6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1) falls under various...
Are there alternatives to 1-Pyrrolidineethanol, β-methyl-α-phenyl-, (αS,βR) (CAS: 123620-80-4) in synthesis?
While there are no direct alternatives, similar compounds like 1-Pyrrolidineetha...
Is 4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) safe?
4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) is ...
How should 2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) be stored?
2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) should be stored in a...
What are the physical and chemical properties of 4,5,6,7-Tetrahydro-1H-indazole hydrochloride (CAS: 18161-11-0)?
4,5,6,7-Tetrahydro-1H-indazole hydrochloride is a white crystalline solid with a...
What is (2R)-1-Methoxy-3-phenyl-2-propanamine (CAS: 59919-07-2)?
(2R)-1-Methoxy-3-phenyl-2-propanamine is a chiral organic compound with the CAS ...
What industries use Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate (CAS: 56649-47-9)?
Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate is used in various industries...
What regulatory guidelines apply to 4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3)?
4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3) falls...
What industries use (S)-3-Amino-5-phenylpentanoic acid hydrochloride (CAS: 331846-97-0)?
(S)-3-Amino-5-phenylpentanoic acid hydrochloride is primarily used in the pharma...
How is 7-methoxy-1-benzothiophene-2-carboxylic acid (CAS: 88791-07-5) typically synthesized?
7-Methoxy-1-benzothiophene-2-carboxylic acid is typically synthesized by reactin...
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.
![4-Penten-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate structure 4-Penten-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate structure](https://static.chemtradehub.com/structs/101/101903-30-4-ac34.webp)



![2-Methyl-2-propanyl 4-{2-fluoro-5-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzoyl}-1-piperazinecarboxylate structure 2-Methyl-2-propanyl 4-{2-fluoro-5-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzoyl}-1-piperazinecarboxylate structure](https://static.chemtradehub.com/structs/763/763114-04-1-65a9.webp)