Simulations of the beginnings of HCN polymerization

SND-ID: 2022-38-1. Version: 1. DOI: https://doi.org/10.5878/4ysr-8544

Citation

Creator/Principal investigator(s)

Hilda Sandström - Chalmers University of Technology orcid

Martin Rahm - Chalmers University of Technology, Department of Chemistry and Chemical Engineering orcid

Research principal

Chalmers University of Technology - Chemistry and Chemical Engineering rorId

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.

... Show more..
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.

ts-simulations
Folder contains cp2k simulations: TSequilibration, committor analysis and umbrella sampling simulations, for reactions 1-5. Show less..

Data contains personal data

No

Language

Method and outcome

Data format / data structure

Data collection
Geographic coverage
Administrative information

Responsible department/unit

Chemistry and Chemical Engineering

Funding

  • Funding agency: Swedish Research Council
  • Funding agency's reference number: 2016-04127
Topic and keywords

Research area

Theoretical chemistry (Standard för svensk indelning av forskningsämnen 2011)

Physical chemistry (Standard för svensk indelning av forskningsämnen 2011)

Publications

Versions

Version 1. 2023-05-15

Version 1: 2023-05-15

DOI: https://doi.org/10.5878/4ysr-8544

Contacts for questions about the data

Related research data in SND's catalogue

Published: 2023-05-15