Simulations of the beginnings of HCN polymerization
SND-ID: 2022-38-1. Version: 1. DOI: https://doi.org/10.5878/4ysr-8544
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Creator/Principal investigator(s)
Hilda Sandström
- Chalmers University of Technology
Martin Rahm
- Chalmers University of Technology, Department of Chemistry and Chemical Engineering
Research principal
Chalmers University of Technology
- Chemistry and Chemical Engineering
Description
The research study investigated the free energy landscape of HCN oligomerization through competing pathways. The research data consists of results from quantum chemical calculations and input files for molecular dynamics simulations sufficient to reproduce the study.
cp2k version 6.1 was used for simulations. Gaussian16 was used for molecular optimizations. PLUMED version 2.5 was used for analysis.
gaussian_optimizations
Folder contains gaussian16 outputs from optimizations of conformers, reactant and product complexes as well as transition states.
reference_state_simulations
Folder contains cp2k inputs for equilibration and production runs of all reference states (2,3,16,17 and 15) solvated in a box of liquid HCN and a CN-.
plumed inputs are also included.
cp2k version 6.1 was used for simulations. Gaussian16 was used for molecular optimizations. PLUMED version 2.5 was used for analysis.
gaussian_optimizations
Folder contains gaussian16 outputs from optimizations of conformers, reactant and product complexes as well as transition states.
reference_state_simulations
Folder contains cp2k inputs for equilibration and production runs of all reference states (2,3,16,17 and 15) solvated in a box of liquid HCN and a CN-.
plumed inputs are also included.
ts-simulations
Folder contains cp2k simulations: TSequilibration, committor analysis and umbrella sampling simulations, for reactions 1-5. Show less..
Data contains personal data
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Responsible department/unit
Chemistry and Chemical Engineering
Research area
Theoretical chemistry (Standard för svensk indelning av forskningsämnen 2011)
Physical chemistry (Standard för svensk indelning av forskningsämnen 2011)
Keywords
