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Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field.

The Journal of chemical physics · 2014 · Mixed · Very low evidence

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MixedVery low evidencePaper 3059

Molecular dynamics simulations of liquid N,N-dimethylformamide under uniform external electric fields (0.001 to 1 V/nm) found that fields higher than 0.01 V/nm significantly affected liquid structure and multiple related properties (e.g., polarization, cluste…

Study snapshot

PublicationThe Journal of chemical physics · 2014
Study typein_vitro
Reported directionMixed
Evidence ratingVery low

Abstract

The behavior of Liquid N,N-dimethylformamide subjected to a wide range of externally applied electric fields (from 0.001 V/nm to 1 V/nm) has been investigated through molecular dynamics simulation. To approach the objective the AMOEBA polarizable force field was extended to include the interaction of the external electric field with atomic partial charges and the contribution to the atomic polarization. The simulation results were evaluated with quantum mechanical calculations. The results from the present force field for the liquid at normal conditions were compared with the experimental and molecular dynamics results with non-polarizable and other polarizable force fields. The uniform external electric fields of higher than 0.01 V/nm have a significant effect on the structure of the liquid, which exhibits a variation in numerous properties, including molecular polarization, local cluster structure, rotation, alignment, energetics, and bulk thermodynamic and structural properties.

Machine Enhanced Logic

AI evidence extraction

Structured fields below were generated from the paper’s abstract and metadata to make the evidence easier to inspect. Automated extraction may be incomplete or incorrect; verify important details against the original paper.

Study typein_vitro
Effect directionmixed
PopulationNot supplied
Sample sizeNot supplied
ExposureNot supplied
Evidence strengthVery lowConfidence: 74% · Peer reviewed: yes

Main findings

Molecular dynamics simulations of liquid N,N-dimethylformamide under uniform external electric fields (0.001 to 1 V/nm) found that fields higher than 0.01 V/nm significantly affected liquid structure and multiple related properties (e.g., polarization, clustering, rotation/alignment, energetics, and bulk thermodynamic/structural properties).

Outcomes measured

  • Liquid structure changes
  • Molecular polarization
  • Local cluster structure
  • Molecular rotation
  • Molecular alignment
  • Energetics
  • Bulk thermodynamic properties
  • Bulk structural properties

Limitations

  • Simulation study (molecular dynamics) rather than measurements in biological systems or humans
  • No EMF frequency information provided (static/uniform field described only)
  • No exposure duration reported in the abstract
View raw extracted JSON
{
  "study_type": "in_vitro",
  "exposure": {
    "band": null,
    "source": "externally applied uniform electric field (simulation)",
    "frequency_mhz": null,
    "sar_wkg": null,
    "duration": null
  },
  "population": null,
  "sample_size": null,
  "outcomes": [
    "Liquid structure changes",
    "Molecular polarization",
    "Local cluster structure",
    "Molecular rotation",
    "Molecular alignment",
    "Energetics",
    "Bulk thermodynamic properties",
    "Bulk structural properties"
  ],
  "main_findings": "Molecular dynamics simulations of liquid N,N-dimethylformamide under uniform external electric fields (0.001 to 1 V/nm) found that fields higher than 0.01 V/nm significantly affected liquid structure and multiple related properties (e.g., polarization, clustering, rotation/alignment, energetics, and bulk thermodynamic/structural properties).",
  "effect_direction": "mixed",
  "limitations": [
    "Simulation study (molecular dynamics) rather than measurements in biological systems or humans",
    "No EMF frequency information provided (static/uniform field described only)",
    "No exposure duration reported in the abstract"
  ],
  "evidence_strength": "very_low",
  "confidence": 0.74,
  "peer_reviewed_likely": "yes",
  "keywords": [
    "molecular dynamics",
    "AMOEBA",
    "polarizable force field",
    "external electric field",
    "N,N-dimethylformamide",
    "liquid structure",
    "polarization"
  ],
  "suggested_hubs": []
}
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AI-extracted fields are generated from the abstract and metadata and may be incomplete or incorrect. This material is for informational purposes and is not medical advice.

Identifiers and source

DOI: 10.1063/1.4861893
PubMed: 25669549

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