Evidence map›Paper›PMID 38724541›Full record

ArticleNature communications2024

Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition.

T M Linker, A Krishnamoorthy, L L Daemen, A J Ramirez-Cuesta, K Nomura, A Nakano, Y Q Cheng, W R Hicks, A I Kolesnikov, P D Vashishta

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Nature communications, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

2 citing papers in PubMed.

  1. Review
  2. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

10 authors.

T M LinkerCollaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA, 90089-0242, USA.
A KrishnamoorthyDepartment of Mechanical Engineering Texas A&M, 400 Bizzell St, College Station, TX, 77843, USA.
L L DaemenNeutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA.
A J Ramirez-CuestaNeutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA.ORCID http://orcid.org/0000-0003-1231-0068
K NomuraCollaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA, 90089-0242, USA.
A NakanoCollaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA, 90089-0242, USA.ORCID http://orcid.org/0000-0003-3228-3896
Y Q ChengNeutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA. chengy@ornl.gov.ORCID http://orcid.org/0000-0002-3263-4812
W R HicksNeutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA.
A I KolesnikovNeutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA. kolesnikovai@ornl.gov.ORCID http://orcid.org/0000-0003-1940-4649
P D VashishtaCollaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA, 90089-0242, USA. priyav@usc.edu.ORCID http://orcid.org/0000-0003-4683-429X

Funding

DOE | LDRD | Oak Ridge National Laboratory (ORNL) DE-AC05-00OR22725DOE | SC | Basic Energy Sciences (BES) DE-SC0000267409
6 · The paper itself

Abstract

Vibrational spectroscopy allows us to understand complex physical and chemical interactions of molecular crystals and liquids such as ammonia, which has recently emerged as a strong hydrogen fuel candidate to support a sustainable society. We report inelastic neutron scattering measurement of vibrational properties of ammonia along the solid-to-liquid phase transition with high enough resolution for direct comparisons to ab-initio simulations. Theoretical analysis reveals the essential role of nuclear quantum effects (NQEs) for correctly describing the intermolecular spectrum as well as high energy intramolecular N-H stretching modes. This is achieved by training neural network models using ab-initio path-integral molecular dynamics (PIMD) simulations, thereby encompassing large spatiotemporal trajectories required to resolve low energy dynamics while retaining NQEs. Our results not only establish the role of NQEs in ammonia but also provide general computational frameworks to study complex molecular systems with NQEs.

Identifiers

PMID38724541
PMCPMC11082248

What OpenQuestion holds

Textmetadata
LicenceCC BY
Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.