重油液滴在二氧化硅上的吸附动力学：沥青阴离子羧酸的影响

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2024-10-10 DOI:10.1016/j.jmgm.2024.108880

Peng Cui , Heng Zhang , Shiling Yuan

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引用次数: 0

摘要

了解沥青质分子在油藏固体表面的吸附行为对于优化采油过程至关重要。本研究采用分子动力学模拟来研究由带电和中性沥青质组成的油滴在二氧化硅表面的吸附行为。结果表明，与含有中性沥青质分子的油滴相比，含有阴离子沥青质分子的油滴更容易吸附到二氧化硅表面，并表现出更强的抗脱离能力。具体来说，阴离子沥青质分子倾向于积聚在油-水-二氧化硅界面上，而中性沥青质分子则主要吸附在油-水界面附近。这些发现为了解带电沥青质分子和中性沥青质分子在二氧化硅表面的不同吸附动力学提供了宝贵的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Adsorption dynamics of heavy oil droplets on silica: Effect of asphaltene anionic carboxylic

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Adsorption dynamics of heavy oil droplets on silica: Effect of asphaltene anionic carboxylic

Understanding the adsorption behavior of asphaltene molecules on the surfaces of oil reservoir solids is essential for optimizing oil recovery processes. This study employed molecular dynamics simulations to investigate the adsorption behavior of oil droplets composed of charged and neutral asphaltenes on silica surfaces. The results revealed that oil droplet containing anionic asphaltene molecules were more likely to adsorb onto silica surfaces and exhibited greater resistance to detachment compared to oil droplet containing neutral asphaltene molecules. Specifically, anionic asphaltene molecules tended to accumulate at the oil-water-silica interface, whereas neutral asphaltene molecules primarily adsorbed near the oil-water interface. These findings provide valuable insights into the differing adsorption dynamics of charged and neutral asphaltene molecules on silica surfaces.

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.