Evidence map›Paper›PMID 34993665›Full record

ArticleJournal of molecular modeling2022

Insights on choline chloride-based deep eutectic solvent (reline) + primary alcohol mixtures: a molecular dynamics simulation study.

Kishant Kumar, Anand Bharti, Santosh Mogurampelly

Abstract read
PubMed Publisher
In one paragraph

Article in Journal of molecular modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
0.4field-weighted citation impact, top 51% of its field
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

1 citing paper in PubMed, 9 citations in OpenAlex.

  1. Review
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

3 authors at 3 institutions in 1 country.

Kishant KumarDepartment of Chemical Engineering, National Institute of Technology Warangal, Warangal, Telangana, India, 506004. kishant@nitw.ac.in.ORCID http://orcid.org/0000-0002-2003-7308
Anand BhartiDepartment of Chemical Engineering, Birla Institute of Technology Mesra, Ranchi, Jharkhand, India, 835215.
Santosh MogurampellyDepartment of Physics, Indian Institute of Technology, Jodhpur, Rajasthan, India, 342037.
Birla Institute of Technology, Mesra · INIndian Institute of Technology Jodhpur · INNational Institute of Technology Warangal · IN

Funding

science and engineering research board EEQ/2020/000480
6 · The paper itself

Abstract

Deep eutectic solvents (DESs) emerged as green solvents for new generation technologies owing to their high chemical and thermal stability. Addition of restricted amount of organic solvents into the DESs plays a significant role in the improvement of thermodynamic and the transport properties to work as a potential solvent in process industries. In this paper, molecular dynamics (MD) simulations were performed to understand the thermophysical and transport properties of choline chloride-based DES (reline) and primary alcohol (methanol and ethanol) mixture in relation to microscopic structure. Density, radial distribution function, coordination number, average number of H-bond, diffusion coefficient and spatial distribution function was calculated in order to understand the structure and involvement of H-bond network at an atomic level. H-bond and spatial distribution function analyses revealed that the chloride ion prefers to be spatially distributed around hydroxyl group of alcohol and found to be more pronounced upon increase in alcohol concentration. As a consequence, it was observed that the H-bonds between Cl

Indexed as

Deep eutectic solventHydrogen bonding networkMolecular dynamics simulationRadial distribution functionSelf-diffusion coefficient

Identifiers

PMID34993665
OpenAlexW4206345782

What OpenQuestion holds

Textmetadata
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.