Growth of Co isolated clusters in the gas phase: Experiment and molecular dynamics simulations

2008 ◽  
Vol 77 (8) ◽  
Author(s):  
Sébastien Rives ◽  
Alain Catherinot ◽  
Frédéric Dumas-Bouchiat ◽  
Corinne Champeaux ◽  
Arnaud Videcoq ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Dynamics Simulations

The cubyl cation rearrangements

2016 ◽  
Vol 52 (16) ◽  
pp. 3403-3405 ◽  
Author(s):  
Said Jalife ◽  
Sukanta Mondal ◽  
Jose Luis Cabellos ◽  
Gerardo Martinez-Guajardo ◽  
Maria A. Fernandez-Herrera ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Dynamics Simulations ◽  
High Level

Born–Oppenheimer molecular dynamics simulations and high-level ab initio computations predict that the cage-opening rearrangement of the cubyl cation to the 7H+-pentalenyl cation is feasible in the gas phase.

Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water

2018 ◽  
Vol 20 (8) ◽  
pp. 5569-5577 ◽  
Author(s):  
A. Fredon ◽  
H. M. Cuppen
Keyword(s):  
Molecular Dynamics ◽  
Energy Dissipation ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Thermal Diffusion ◽  
Amorphous Solid ◽  
Gas Phase Reactions ◽  
Amorphous Solid Water ◽  
Dynamics Simulations ◽  
Dust Grain

Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst.

Mass Transport in Nanoalloys Studied by Atomistic Models

2017 ◽  
Vol 12 ◽  
pp. 23-37 ◽  
Author(s):  
Riccardo Ferrando
Keyword(s):  
Molecular Dynamics ◽  
Mass Transport ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Metallic Nanoparticles ◽  
Simulation Method ◽  
Impurity Atoms ◽  
Atomistic Models ◽  
Dynamics Simulations ◽  
Small Nanoparticles

The diffusion of atoms in nanoparticles can be studied computationally by Molecular Dynamics simulations, a simulation method which allow to follow the actual trajectories of the diffusing atoms. Here we focus on the simulation of diffusion in metallic nanoparticles, first considering the case of single impurity atoms in matrix clusters, and then on the simulation of the growth in gas phase. We show that diffusion of atoms in nanoparticles can take place by a variety of different mechanisms, which very often involve collective displacements. These collective displacements are facilitated in the vicinity of the cluster surface, which, in small nanoparticles, includes a large portion of the nanoparticle itself.

Gas-Phase Peptide Structures Unraveled by Far-IR Spectroscopy: Combining IR-UV Ion-Dip Experiments with Born-Oppenheimer Molecular Dynamics Simulations

2014 ◽  
Vol 126 (14) ◽  
pp. 3737-3740 ◽  
Author(s):  
Sander Jaeqx ◽  
Jos Oomens ◽  
Alvaro Cimas ◽  
Marie-Pierre Gaigeot ◽  
Anouk M. Rijs
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Dynamics Simulations

Photorelaxation of imidazole and adenine via electron-driven proton transfer along H2O wires

2016 ◽  
Vol 195 ◽  
pp. 237-251 ◽  
Author(s):  
Rafał Szabla ◽  
Robert W. Góra ◽  
Mikołaj Janicki ◽  
Jiří Šponer
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Energy Surface ◽  
Water Molecules ◽  
Dynamics Simulations

Photochemically created πσ* states were classified among the most prominent factors determining the ultrafast radiationless deactivation and photostability of many biomolecular building blocks. In the past two decades, the gas phase photochemistry of πσ* excitations was extensively investigated and was attributed to N–H and O–H bond fission processes. However, complete understanding of the complex photorelaxation pathways of πσ* states in the aqueous environment was very challenging, owing to the direct participation of solvent molecules in the excited-state deactivation. Here, we present non-adiabatic molecular dynamics simulations and potential energy surface calculations of the photoexcited imidazole–(H2O)5 cluster using the algebraic diagrammatic construction method to the second-order [ADC(2)]. We show that electron driven proton transfer (EDPT) along a wire of at least two water molecules may lead to the formation of a πσ*/S0 state crossing, similarly to what we suggested for 2-aminooxazole. We expand on our previous findings by direct comparison of the imidazole–(H2O)5 cluster to non-adiabatic molecular dynamics simulations of imidazole in the gas phase, which reveal that the presence of water molecules extends the overall excited-state lifetime of the chromophore. To embed the results in a biological context, we provide calculations of potential energy surface cuts for the analogous photorelaxation mechanism present in adenine, which contains an imidazole ring in its structure.

scholarly journals Dynamics of Synthesis of Large Carbon Structures in the Interstellar Medium

2013 ◽  
Vol 9 (S297) ◽  
pp. 353-355
Author(s):  
N. Patra ◽  
H. R. Sadeghpour
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Particle Density ◽  
Hydrogen Atoms ◽  
Reactive Molecular Dynamics ◽  
Carbon Chains ◽  
Carbon Structures ◽  
Dynamics Simulations ◽  
Different Characteristics

AbstractWe investigate the nucleation of carbon and hydrogen atoms in the gas phase to form large carbon chains, clusters and cages by reactive molecular dynamics simulations. We study how temperature, particle density, presence of hydrogen, and carbon inflow affect the nucleation of molecular moieties with different characteristics.

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