A MOLECULAR DYNAMICS STUDY OF ELECTRONIC SPUTTERING OF LARGE ORGANIC MOLECULES

1989 ◽  
Vol 50 (C2) ◽  
pp. C2-33-C2-35 ◽  
Author(s):  
D. FENYÖ ◽  
B. U.R. SUNDQVIST ◽  
B. KARLSSON ◽  
R. E. JOHNSON
Keyword(s):  
Molecular Dynamics ◽  
Organic Molecules

scholarly journals Formation of complex organic molecules in ice mantles: An ab initio molecular dynamics study

2019 ◽  
Vol 629 ◽  
pp. A28 ◽  
Author(s):  
Natalia Inostroza ◽  
Diego Mardones ◽  
Jose Cernicharo ◽  
Hans Zinnecker ◽  
Jixing Ge ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Organic Molecules ◽  
Closed Shell ◽  
Ab Initio Molecular Dynamics ◽  
Young Stellar Objects ◽  
Stellar Objects ◽  
Detailed Simulation ◽  
Dust Grain ◽  
Complex Organic

We present a detailed simulation of a dust grain covered by a decamer of (CH3OH)10-ice-mantle, bombarded by an OH− closed-shell molecule with kinetic energies from 10–22 eV. The chemical pathways are studied through Born-Oppenheimer (ab initio) molecular dynamics. The simulations show that methanol ice-mantles can be a key generator of complex organic molecules (COMs). We report the formation of COMs such as methylene glycol (CH2(OH)2) and the OCH2OH radical, which have not been detected yet in the interstellar medium (ISM). We discuss the chemical formation of new species through the reaction of CH3OH with the hydroxyl projectile. The dependence of the outcome on the kinetic energy of the projectile and the implications for the observation and detection of these molecules might explain why the methoxy radical (CH3  ⋅ ) has been observed in a wider range of astrophysical environments than the hydroxymethyl (CH2OH ⋅) isomer. Because of the projectile kinetic energies required for these reactions to occur, we suggest that these processes are likely relevant in the production of COMs in photodissociation and shock regions produced by high-velocity jets and outflows from young stellar objects.

Molecular-dynamics study of electronic sputtering of large organic molecules

1990 ◽  
Vol 42 (4) ◽  
pp. 1895-1902 ◽  
Author(s):  
D. Fenyö ◽  
B. U. R. Sundqvist ◽  
B. R. Karlsson ◽  
R. E. Johnson
Keyword(s):  
Molecular Dynamics ◽  
Organic Molecules

Molecular dynamics modeling of carbon dioxide, water and natural organic matter in Na-hectorite

2015 ◽  
Vol 17 (36) ◽  
pp. 23356-23367 ◽  
Author(s):  
A. Ozgur Yazaydin ◽  
Geoffrey M. Bowers ◽  
R. James Kirkpatrick
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Organic Matter ◽  
Natural Organic Matter ◽  
Organic Molecules ◽  
Dynamics Modeling ◽  
Scale Interactions ◽  
Molecular Dynamics Modeling ◽  
Molecular Scale ◽  
Insight Into

Molecular dynamics modeling of systems containing a Na-exchanged hectorite and model natural organic matter molecules along with pure H2O, pure CO2, or a mixture of H2O and CO2 provides significant new insight into the molecular scale interactions among silicate surfaces, dissolved cations and organic molecules, H2O and CO2.

Designing High-Affinity Peptides for Organic Molecules by Explicit Solvent Molecular Dynamics

2015 ◽  
Vol 119 (41) ◽  
pp. 12963-12969 ◽  
Author(s):  
Ivan Gladich ◽  
Alex Rodriguez ◽  
Rolando P. Hong Enriquez ◽  
Filomena Guida ◽  
Federico Berti ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Organic Molecules ◽  
High Affinity ◽  
Explicit Solvent
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