Simulations of the beginnings of HCN polymerization

SND-ID: 2022-38

Creator/Principal investigator(s)

Hilda Sandström - Chalmers University of Technology orcid

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

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.

Language

English

Research principal, contributors, and funding

Responsible department/unit

Chemistry and Chemical Engineering

Funding

  • Funding agency: Swedish Research Council
  • Funding agency's reference number: 2016-04127
Protection and ethical review

Data contains personal data

No

Method and time period
Geographic coverage
Publications
Dataset
Simulations of the beginnings of HCN polymerization

Description

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..

Version 1

Citation

Hilda Sandström, Martin Rahm. Chalmers University of Technology (2023). Simulations of the beginnings of HCN polymerization . Swedish National Data Service. Version 1. https://doi.org/10.5878/4ysr-8544

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Data format / data structure

Numeric

Creator/Principal investigator(s)

Hilda Sandström - Chalmers University of Technology orcid

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

Published: 2023-05-15