Molecular dynamics simulation of effect of polyvinyl caprolactam on instability mechanism of natural gas hydrates

MO Peizhuo; ZHU Linyong; LIANG Huiyong; LI Xingbo

doi:10.12434/j.issn.2097-2547.20250150

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Molecular dynamics simulation of effect of polyvinyl caprolactam on instability mechanism of natural gas hydrates

更新时间：2026-06-25

- Molecular dynamics simulation of effect of polyvinyl caprolactam on instability mechanism of natural gas hydrates
- Vol. 51, Issue 6, Pages: 137-144(2026)
- 作者机构：
  
  1.天津商业大学机械工程学院天津市制冷技术重点实验室，天津 300314
  2.浙江宁水水务科技有限公司，浙江宁波 315032
  3.大连理工大学宁波研究院，浙江宁波 315016
- 作者简介：
- 基金信息：
- DOI：10.12434/j.issn.2097-2547.20250150
  CLC： TE832
- Received：02 April 2025，
  
  Revised：2025-04-18，
  
  Published：25 June 2026
- 稿件说明：
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莫培焯,朱林勇,梁会永等.聚乙烯己内酰胺对天然气水合物失稳机制影响的分子动力学模拟[J].低碳化学与化工,2026,51(6):137-144.

MO Peizhuo,ZHU Linyong,LIANG Huiyong,et al.Molecular dynamics simulation of effect of polyvinyl caprolactam on instability mechanism of natural gas hydrates[J].Low-Carbon Chemistry and Chemical Engineering,2026,51(6):137-144.
莫培焯,朱林勇,梁会永等.聚乙烯己内酰胺对天然气水合物失稳机制影响的分子动力学模拟[J].低碳化学与化工,2026,51(6):137-144. DOI： 10.12434/j.issn.2097-2547.20250150.

MO Peizhuo,ZHU Linyong,LIANG Huiyong,et al.Molecular dynamics simulation of effect of polyvinyl caprolactam on instability mechanism of natural gas hydrates[J].Low-Carbon Chemistry and Chemical Engineering,2026,51(6):137-144. DOI： 10.12434/j.issn.2097-2547.20250150.

摘要

水合物堵塞是深水油气资源开发过程中面临的安全挑战。其中，水合物的成核、团聚及其失稳过程是治理水合物堵塞的关键环节，而目前聚乙烯己内酰胺（抑制剂）对天然气水合物失稳机制影响尚未得到明确阐释。采用分子动力学模拟（MD）和密度泛函理论（DFT）方法，研究了聚乙烯己内酰胺存在下天然气水合物团聚体在拉伸和压缩载荷作用下的失稳过程。分析了水合物团聚体内失稳应力、杨氏模量、笼型结构体数量、水分子数量及分子间相互作用等关键参数的变化规律。结果表明，水合物团聚体在拉伸载荷下表现为局部失稳脆断，而在压缩载荷下则表现出应变软化及整体失稳破裂。抑制剂通过扩大氢键网络强度的差异性，并形成排斥作用及空间位阻效应，显著降低了水合物团聚体的力学性能和结构稳定性。具体表现为加入抑制剂后，水合物团聚体拉伸和压缩极限失稳应力分别降低约44.17%和29.62%，同时刚度和抵抗外部载荷的能力也有所减弱。此外，抑制剂抑制了水分子的有序排列、5

笼型结构体的形成及水合物笼的重组行为，使水合物团聚体在外部载荷作用下更易发生结构变形和失稳破裂。

Abstract

Hydrate plugging is a major safety challenge in the development of deepwater oil and gas resources. Among them

the nucleation

agglomeration and instability of hydrates are the key processes in mitigating hydrate plugging. However

the effect of polyvinyl caprolactam (inhibitor) on the instability mechanism of natural gas hydrates has not yet been clearly elucidated. Molecular dynamics (MD) simulations and density functional theory (DFT) calculations were employed to investigate the instability process of natural gas hydrate aggregates under tensile and compressive loads in the presence of polyvinyl caprolactam. Key parameters within the aggregates

including instability stress

Young’s modulus

the number of cage structures

the number of water molecules and intermolecular interactions

were analyzed. The results indicate that the hydrate aggregates exhibit local unstable brittle fracture under tensile load

whereas under compressive load they display strain softening and overall unstable failure. The inhibitor significantly reduces the mechanical properties and structural stability of hydrate aggregates by enlarging the strength difference within the hydrogen bond network

generating repulsive interactions and exerting steric hindrance effects. Specifically

after adding the inhibitor

the tensile and compressive ultimate instability stresses of the hydrate aggregates decrease by approximately 44.17% and 29.62%

respectively

while their stiffness and resistance to external loads are also reduced. In addition

the inhibitor suppresses the ordered arrangement of water molecules

the formation of 5

-type cage structures and the recombination of hydrate cages

thereby making the aggregates more prone to structural deformation and instability failure under external load.

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references

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