基于分子模拟的超高温水特性及其对钻井液处理剂的潜在影响

Characteristics of ultra-high temperature water based on molecular simulation and its potential impact on drilling fluid treatment agents

摘要

利用分子动力学模拟(MD)优选适用于超高温高压条件下的水分子模型,研究超高温高压条件下水的体相性质(密度和黏度)和水分子间微观结构(氢键数量、水相结构和扩散系数),揭示超高温高压水的特性参数变化规律。结果表明:SPC/E型水分子对于拟合水相黏度和密度的平均误差约为3%;低温低压条件下压力对水分子活性基本没有影响,在高温高压下温度对水分子扩散系数的影响超过压力的3倍;随温度升高,水分子热运动增加,分子间氢键数量和寿命降低,扩散系数增加,改变了中心水分子周围的水分子分布结构;高温高压下水相特征参数的变化,会影响水相的黏度和流变特性,进而可能削弱聚合物处理剂对水分子的捕捉能力,导致处理剂与水分子间氢键作用减弱,溶解性降低,同时加速聚合物处理剂与周围介质的反应。

Abstract

Molecular dynamics simulation (MD) was employed to select an appropriate water molecular model for ultrahigh-temperature and high-pressure conditions. The bulk phase properties (density and viscosity) of water and the microstructure between water molecules (number of hydrogen bonds, water phase structure and diffusion coefficient) were investigated to reveal the variation characteristic parameters of ultrahigh-temperature and high-pressure water. The results show that the average error of SPC/E water molecules for fitting the viscosity and density of the aqueous phase is about 3%. Under low-temperature and low-pressure conditions, the pressure has no influence on water molecular mobility, whereas the effect of temperature on the diffusion coefficient of water is more than 3 times that of pressure under high-temperature and high-pressure. With the increase of temperature, the thermal motion of water molecules increases, the number and lifetime of intermolecular hydrogen bonds decrease, and the diffusion coefficient increases, which changes the distribution structure of water molecules around the central water molecules. The changes of the characteristic parameters of the aqueous phase under high-temperature and high-pressure can affect the viscosity and rheological properties of water phase, which may further weaken the ability of polymer additives to capture water molecules. Consequently, the hydrogen-bonding interactions between polymer additives and water molecules may be reduced, leading to reduced solubility and accelerated reactions between polymer additives and the surrounding medium.

关键词

钻井液 / 分子动力学模拟 / 超深地层钻探 / 处理剂

Key words

drilling fluid / molecular dynamics simulation / ultra-deep formation drilling / treatment agent

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基金资助

国家自然科学基金项目(52404011)

中国石油天然气集团有限公司关键核心技术攻关项目(2022ZG06)