Evidence map›Paper›PMID 39969611›Full record

ArticleJournal of molecular modeling2025

The adsorption behavior at the air/water interface of saturated cardanol nonionic surfactants through molecular dynamic simulations.

Congying Lu, Xinyi Xu, Minjia Xia, Zhenyu Yuan, Haifeng Wang, Weiyang Liu, Qing Yang, Wei Ding

Abstract read
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Article in Journal of molecular modeling, 2025. 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
–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

1 citing paper in PubMed.

  1. 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

8 authors.

Congying LuHeilongjiang Provincial Key Laboratory of Oilfield Applied Chemistry and Technology, College of Chemical Engineering, Daqing Normal University, Daqing, 163712, Heilongjiang, China.
Xinyi XuHeilongjiang Provincial Key Laboratory of Oilfield Applied Chemistry and Technology, College of Chemical Engineering, Daqing Normal University, Daqing, 163712, Heilongjiang, China.
Minjia XiaHeilongjiang Provincial Key Laboratory of Oilfield Applied Chemistry and Technology, College of Chemical Engineering, Daqing Normal University, Daqing, 163712, Heilongjiang, China.
Zhenyu YuanHeilongjiang Provincial Key Laboratory of Oilfield Applied Chemistry and Technology, College of Chemical Engineering, Daqing Normal University, Daqing, 163712, Heilongjiang, China.
Haifeng WangHeilongjiang Provincial Key Laboratory of Oilfield Applied Chemistry and Technology, College of Chemical Engineering, Daqing Normal University, Daqing, 163712, Heilongjiang, China.
Weiyang LiuCollege of Petroleum Engineering, Northeast Petroleum University, Daqing, 163318, Heilongjiang, China.
Qing YangThe Loading and Unloading Workshop of the Sales Storage and Transportation Center, Daqing Petrochemical Company, Daqing, 163714, Heilongjiang, China.
Wei DingProvincial Key Laboratory of Oil & Gas Chemical Technology, Chemistry and Chemical Engineering College, Northeast Petroleum University, Daqing, 163318, Heilongjiang, China. dingwei40@126.com.

Funding

Basic scientific research business expenses of colleges and universities in Heilongjiang Province 2023-KYYWF-0027
6 · The paper itself

Abstract

contextCardanol surfactants exhibit significant development potential owing to their advantages of abundant availability, low cost, and environmental sustainability. In this study, a series of saturated cardanol nonionic surfactants were designed. The structure-activity relationships of these surfactants with varying lengths and positions of PO and EO chains were investigated from three perspectives: surface activity, adsorption morphology, and molecular bonding forces. The results indicated that the chain length ratio and position of PO and EO significantly influenced the performance of cardanol nonionic surfactants at the air/water interface. The PO chains can significantly mitigate the solvation effect at the terminus of surfactants, thereby enhancing their aggregation at the air/water interface. Additionally, the ratio of PO to EO chains influences both the radius of gyration and tilt angle of hydrophilic and hydrophobic segments within surfactant molecules. Notably, when both PO and EO chain lengths are set to 8, optimal adsorption of surfactant molecules occurs at the interface. This phenomenon is primarily attributed to hydrogen bonding interactions that lead water molecules to exhibit varying degrees of aggregation around PO or EO chains; these effects, in conjunction with adsorption morphology, ultimately influence the interfacial properties of surfactants. This study provides a theoretical foundation and reference for the structural design, synthesis, and interfacial properties of cardanol surfactants.

methodIn this study, Packmol was employed for model construction, Gromacs for molecular dynamics simulations, and all simulations were conducted using the GAFF force field. The simulation process primarily involved the steepest descent method, followed by NPT ensemble simulations for 1 ns and 10 ns, respectively. The Berendsen and Parrinello-Rahman methods are employed to maintain system pressure. The LINCS algorithm and Lennard-Jones potential are utilized to effectively constrain molecular bond lengths and cutoff radius. The long-range electrostatic interactions are treated using the Particle-Mesh Ewald (PME) summation method.

Indexed as

Air/water interfaceCardanol surfactantMolecular dynamics simulationNonionic surfactant

Identifiers

PMID39969611

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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.