From molecular dynamics to lattice Boltzmann:a new approach for pore-scale modeling of multi-phase flow

Most current lattice Boltzmann （LBM） models suffer from the deficiency that their parameters have to be obtained by fitting experimental results. In this paper, we propose a new method that integrates the molecular dynamics （MD） simulation and LBM to avoid such defect. The basic idea is to first construct a molecular model based on the actual components of the rock-fluid system, then to compute the interaction force between the rock and the fluid of different densities through the MD simulation. This calculated rock-fluid interaction force, combined with the fluid-fluid force determined from the equation of state, is then used in LBM modeling. Without parameter fitting, this study presents a new systematic approach for pore-scale modeling of multi-phase flow. We have validated this ap- proach by simulating a two-phase separation process and gas-liquid-solid three-phase contact angle. Based on an actual X-ray CT image of a reservoir core, we applied our workflow to calculate the absolute permeability of the core, vapor-liquid H20 relative permeability, and capillary pressure curves.

MOLECULAR MODELS AND FLOW CALCULATIONS Ⅱ.SIMULATION OF STEADY PLANAR FLOW

A multibead-rod model is used to replace the constitutive equation of continuum me- chanics in solving flow problems of steady-state planar flows of rigid-rodlike molecular suspensions.The governing equations then constitute a set of differential equations of the elliptic type,which is more ame- nable to numerical treatment than those of the mixed type.The conservation equations of the flow fields are solved by the boundary element method with linear boundary elements in physical space and the diffusion equation of the distribution function is solved separately by the Galerkin method in phase space. The solution to the flow problem is obtained when the convergence of the iteration procedure between the two spaces has been reached.Several numerical examples are shown and the interesting features of the present method are discussed in this paper.

MOLECULAR MODEL AND FLOW CALCULATION:Ⅰ.THE NUMERICAL SOLUTIONS TO MULTIBEAD-ROD MODELS INHOMOGENEOUS FLOWS

The Galerkin method is used to solve the diffusion equation of the distribution function in configurational space for a multibead-rod model,and the dimensionless components of the extra stress tensor are then calculated by means of the expression of ensemble average.The material functions for steady-state shear flow and uniaxial flow and the mechanical properties of rigid-rodlike molecule suspen- sions in superposed flows are obtained numerically.The results indicate that it is promising to employ the mu ltibead-rod models without the constitutive equation in numerical simulations of flows of suspensions.

Viscous-flow properties and viscosity-average molecular mass of orange peel pectin

The viscous-flow properties of pectin from the residue of orange peel after extraction of essential oil and flavonoid were studied and the viscosity-average molecular mass(Mv,ave) of this kind of pectin was determined.Experimental results show that Arrhenius viscous-flow equation can be applied to describing the effect of temperature on viscosity of this kind of orange peel pectin solutions with the average viscous-flow activation energy being 17.91 kJ/mol(depending on the concentration).Neither power equation,η =K1 cA1,nor exponential equation,η=K2exp(A2c) can describe the effect of concentration on viscosity of this kind of orange peel pectin solutions well.However,it seems that exponential equation model is more suitable to describe their relation due to its higher linear correlation coefficient.Schulz-Blaschke equation can be used to calculate the intrinsic viscosity of this kind of orange peel pectin.The Mv,ave of the orange peel pectin is 1.65×105 g/mol.

Effect of hydrophobicity on the water flow in carbon nanotube-A molecular dynamics study

This work focuses on the study of the effect of hydrophobicity on the water flow in carbon nanotubes(CNTs)using a molecular dynamics(MD)approach for a wide range of potential applications such as water purification and high efficiency of nanofluid energy absorption systems(NEAS).The hydrophobicity between liquid water and surface of CNTs was characterized by interaction-energy-coefficient(IEC)—a parameter describing the energy interaction strength between water molecules and carbon atoms.It is shown that the static contact angles between water and carbon surface decrease from 155° to 44°when the values of IEC increase from 0.042 kJ/mol to 2.196 kJ/mol.In addition,the pressure drops in CNT became independent of IEC when the IEC value was higher than 1.192 kJ/mol for a given flow rate.It was found that the hydrophobicity of CNT surface has a significant impact on the pressure drop of water flow in the CNTs and MD method provides a quantitative evaluation of the impact.

GALERKIN METHOD FOR COMPRESSIBLE FLOW OF CONTAMINATION FROM NUCLEAR WASTE WITH MOLECULAR DIFFUSION AND DISPERSION

Abstract A system of quasilinear coupled equations which arise from simulation of contamination of geologic nulear waste in porous media is studied. We’ll discuss Galerkin method for the model of compressible flow with molecular diffusion and dispersion. Some new techniques are introcued to error analysis. Only one dimensional case is considered. The optimal error estimate in both L^2 and H^1 is proved. A contribution of this paper is how the dispersion term can be handled,

Feasibility study of symmetric solution of molecular argon flow inside microscale nozzles

The computational cost of numerical methods in microscopic-scales such as molecular dynamics(MD) is a deterrent factor that limits simulations with a large number of particles. Hence, it is desirable to decrease the computational cost and run time of simulations, especially for problems with a symmetrical domain. However, in microscopic-scales, implementation of symmetric boundary conditions is not straightforward. Previously, the present authors have successfully used a symmetry boundary condition to solve molecular flows in constant-area channels. The results obtained with this approach agree well with the benchmark cases. Therefore, it has provided us with a sound ground to further explore feasibility of applying symmetric solutions of micro-fluid flows in other geometries such as variable-area ducts. Molecular flows are solved for the whole domain with and without the symmetric boundary condition. Good agreement has been reached between the results of the symmetric solution and the whole domain solution. To investigate robustness of the proposed method, simulations are conducted for different values of affecting parameters including an external force, a flow density, and a domain length. The results indicate that the symmetric solution is also applicable to variable-area ducts such as micro-nozzles.

固体力学跨尺度计算若干问题研究

本文展示了固体力学领域跨尺度计算的若干问题和研究概况。(1)建立位错动力学与有限元耦合DDD-FEM的计算模型,实现了能够基于纳米尺度离散位错运动机制计算分析连续介质有限变形晶体塑性问题,提出微纳尺度(200 nm~10μm)晶体塑性流动应力解析公式,结合试验数据揭示了在无应变梯度下强度和变形的尺寸效应;(2)建立具有微相分离结构的纳米尺度粗粒化分子动力学模型CG-MD,计算获得聚脲材料在时域和频域下的存储模量和损耗模量,通过动态加载分析的DMA试验和超声波试验的数据验证,解决了连续介质尺度下微相分离高分子共聚物的设计难题;(3)通过数据驱动关联高分辨率的微米尺度CT影像和临床低分辨率的毫米尺度CT影像的特征值,建立了围关节松质骨小梁的等效模量和结构张量,为骨组织增材制造点阵结构设计和实现个性化骨缺损重建奠定了基础。

聚乙烯相对分子质量及其分布快速评价方法研究

以国内外采用不同工艺和催化剂生产的17种聚乙烯的测试结果为基础,通过理论推导与模型拟合相结合,建立了以熔体流动速率快速计算相对分子质量及其分布的方法,并由此计算出数均分子量。经验证,该方法准确性较好,可弥补凝胶渗透色谱法的不足,有利于装置生产过程中准确控制产品质量和提高新产品开发效率。

陆相中高成熟页岩油“组分流动”条件及其在提高页岩油产量中的作用

基于中国陆相页岩油区重点试采井的生产曲线、生产制度、烃产物数量和产出烃构成随时间的变化等资料,开展页岩油精细馏分切割和页岩油组成变化对宏观流动性影响的试验以及分子动力学数值模拟,提出页岩油“组分流动”概念,并对组分流动的形成机理与条件进行探讨。研究表明:(1)在地下页岩微纳米孔隙中,轻烃、中质烃和重烃会按相似相溶原理发生混相,使重烃等难流动组分以分子聚集体方式“悬浮”在轻烃和中质烃溶剂中,从而显著降低其黏度并增加流动性和流动量;(2)小分子芳烃是组分流动发生的载体,气态烃和轻烃含量越高,越利于抑制胶质和沥青等重组分形成尺寸更大的聚集体,并增加其塑性变形能力,组分流动效果越好;(3)较高的地层温度可降低蜡质等重烃组分黏度,提高其流动性;(4)保存条件、地层能量和生产制度对控制轻烃组分含量、流出速度和形成稳定的“组分流动”都有重要作用,是页岩油多组分烃形成最优配伍和最大流动量的重要影响因素。地下页岩油“组分流动”概念的提出对于提高页岩油单井产量和累计采出量具有重要意义。

纳米限域Couette流边界气泡减阻机理

气泡减阻技术对于提高水下航行器推进效率,降低航行过程中的综合能耗具有重要意义.本文采用分子动力学方法研究了气-液两相Couette流在平行壁板纳米通道内的流动特性和气泡边界减阻特性,分析了表面润湿性、壁面粗糙度和气体浓度对边界滑移速度和减阻效果的影响规律.研究结果表明:气泡减阻效果随边界滑移速度的增大而增强;在气-液两相流动区域,随着剪切速度的增大,边界吸附气泡的横向变形和边界滑移速度增大,边界气泡减阻效果增强.固-气相互作用强度和气体浓度增大均导致气体原子在近壁面的富集现象增强,提高了壁面上气泡的铺展特性,从而增大了固-液界面滑移速度.壁面粗糙度会改变气泡的铺展特性,影响边界滑移速度,进而改变流固界面减阻效果;随着肋高的增大,气体原子在肋条间凹槽中聚集,肋条上表面气体原子吸附量减少,导致固-液界面边界滑移速度减小,并最终降低了减阻效果.研究结果将对大型舰船和水下航行器边界减阻技术提供重要理论指导.

Analysis of imbibition of n-alkanes in kerogen slits by molecular dynamics simulation for characterization of shale oil rocks

Shale oil formations contain both inorganic and organic media.The organic matter holds both free oil in the pores and dissolved oil within the kerogen molecules.The free oil flow in organic pores and the dissolved oil diffusion in kerogen molecules are coupled together.The molecular flow of free n-alkanes is an important process of shale oil accumulation and production.To study the dynamics of imbibition process of n-alkane molecules into kerogen slits,molecular dynamics(MD)simulations are conducted.Effects of slit width,temperature,and n-alkane types on the penetration speed,dynamic contact angle,and molecular conformations were analyzed.Results showed that molecular transportation of n-alkanes is dominated by molecular structure and molecular motion at this scale.The space-confinement conformational changes of molecules slow down the filling speeds in the narrow slits.The n-alkane molecules with long carbon chains require more time to undergo conformational changes.The high content of short-chain alkanes and high temperature facilitate the flow of alkane mixtures in kerogen slits.Results obtained from this study are useful for understanding the underlying nanoscale flow mechanism in shale formations.

低分子肝素与阿司匹林联合应用于子宫动脉血流阻力升高复发性流产保胎治疗中的效果

目的分析低分子肝素联合阿司匹林治疗子宫动脉血流阻力升高复发性流产的效果。方法选取150例复发性流产患者,采用随机表法分为对照组及研究组,每组75例。对照组采用地屈孕酮治疗,研究组采用低分子肝素联合阿司匹林治疗。对比两组患者的子宫动脉阻力指数、激素水平及凝血功能。结果治疗后,研究组左、右侧子宫动脉阻力指数分别为(0.52±0.11)、(0.46±0.12),均低于对照组的(0.72±0.13)、(0.72±0.16)(P<0.05)。治疗后,研究组各项激素指标水平及凝血功能指标水平均优于对照组(P<0.05)。结论低分子肝素联合阿司匹林可改善复发性流产患者的子宫动脉血流阻力,调节其激素水平,改善其凝血功能,具有保胎作用,值得推广应用。

纳米限域条件下油滴驱替强化机理的分子动力学模拟

纳米流体驱油技术能有效提高非常规石油开采效率,但其潜在的微观机理仍需进一步探究。本文采用分子动力学(MD)方法,从分子间总相互作用的角度分析了雷诺数(Re)、纳米颗粒(NPs)类型、纳米颗粒浓度、岩层亲/疏油性和岩层表面微结构对驱油效率的影响。量子化学计算和弱相互作用分析结果表明,分子极性指数(MPI)越高,分子间相互作用越强。原油分子的MPI越高,越容易被来流驱替;原油分子的MPI越低,越容易吸附于岩层。另外,在无外加驱油剂的情况下,油滴与金板间的吸引作用更加明显。根据总相互作用可知,当Re越大、采用纳米颗粒CAAL(3条羧酸链和3条烷烃链修饰的SiO_(2))的浓度越大、岩层的疏油性越强和岩层表面凹陷越小时,油滴与岩层之间的相互作用越小,驱油效率越高。本文对改进现有驱油技术、提高驱油效率以及改善采出原油品质具有重要的指导意义。

耐高温茂金属催化剂催化乙烯与降冰片烯共聚

合成了一种用于乙烯与降冰片烯高温溶液共聚合的高活性耐高温茂金属催化剂,研究了反应温度、茂金属催化剂浓度、n(Al)∶n(Zr)、降冰片烯浓度等对催化剂活性的影响,并对乙烯-降冰片烯共聚物进行了分析和表征,确定了制备乙烯-降冰片烯共聚物的高温溶液聚合工艺条件。结果表明:反应温度为140℃时,催化剂活性高达6.7×10^(6)g/(mol·h),催化剂寿命达到30 min以上。最佳聚合条件:反应温度为140℃,茂金属催化剂浓度为6×10^(-5)mol/L,乙烯压力为1 MPa,n(Al)∶n(Zr)为250,n(B)∶n(Zr)为1.1,反应时间为30 min;最佳聚合条件下共聚物中的降冰片烯插入率达34.44%(y),密度约为0.98 g/cm^(3),玻璃化转变温度为135.8℃。

抗核抗体与低分子肝素治疗不明原因复发性流产子宫胎盘血流指数的关系

目的探讨抗核抗体(ANA)与低分子肝素(LMWH)治疗不明原因复发性流产(URSA)孕妇子宫胎盘血流指数的关系。方法2020年1月至2022年12月期间,共纳入80例URSA孕妇,其中40例接受LMWH治疗,另外40例未接受LMWH治疗,2组ANA阴性(-)和ANA阳性(+)各20例。借助虚拟器官计算机辅助分析技术进行2D多普勒测量子宫动脉搏动指数(PI)和3D超声测定血管化指数(VI)、血流指数(FI)和血管化血流指数(VFI),并对所有女性进行血清ANA测定。结果未接受LMWH治疗和接受LMWH治疗的ANA(-)URSA孕妇分娩孕周、新生儿结局比较,差异具有统计学意义(P<0.05)。无论ANA状态如何,未接受LMWH治疗和接受LMWH治疗的URSA孕妇间PI、VFI、FI值差异均无统计学意义(P>0.05)。而接受LMWH治疗的ANA(-)URSA孕妇VI值显著高于未接受LMWH治疗的ANA(-)URSA孕妇(20.02±6.06 vs 11.60±3.04,P<0.001)。仅考虑ANA(-)URSA患者,VI用于区分接受和未接受LMWH治疗孕妇的ROC曲线下面积为0.889(标准误=0.053,P<0.001,95%置信区间=0.785~0.993),VI临界值为16.05,灵敏度为75.0%,特异性为100.0%。结论LMWH可能对于恢复ANA(-)状态下URSA女性VI的生理血流供应具有潜在的有益作用,但是仍需要更进一步的研究来解释彼此之间的关系。

分子泵体积流率检测标准方法的探讨

全面论述了分子泵的发展、体积流率检测方法及应用等内容。介绍了分子泵体积流率测量的国内外标准,重点探讨了流量法和小孔法两种体积流率测试方法,以FF-160/620C分子泵为对象,分别用这两种方法测量了其在特定压力下的体积流率,详细介绍了测量原理、流程、结果及不确定度。结果表明,在流量计满足要求的情况下,流量法更具优势。最后介绍了分子泵在特殊工况下如强磁、耐腐蚀等环境下的测量方法和意义。

流动水溶液体系中Na-LSX型分子筛锂离子交换度的响应面优化

以Na-LSX型分子筛为原料,将氯化锂溶液作为交换剂,研究了Na-LSX型分子筛在流动水溶液体系中的Li-Na离子交换度。以Li-Na离子交换度为指标,通过对反应温度、体积空速和交换剂物质的量浓度等3种因素进行单因素试验和响应面优化试验,优化了流动水溶液体系中离子交换的工况,明确了各因素对Li-Na离子交换度影响的显著性,提高了交换效率,提升了锂盐的利用率。研究结果表明,当交换剂物质的量浓度为1.08 mol/L,温度为100℃,体积空速为12 h-1时,分子筛的交换度可达96.695%,10 g分子筛可于120 min内达交换平衡,锂盐的利用率为12%。各因素对交换度影响的显著性由大到小依次为反应温度、交换剂物质的量浓度和体积空速。

三种测定水中氨氮含量的方法比对研究

用纳氏试剂分光光度法、气相分子吸收光谱法和连续流动注射法分别测定地下水、地表水和废水中氨氮含量,对检测结果进行F和t检验,结果表明三种方法测定水中氨氮含量无显著性差异,校准曲线线性、检出限等指标均符合相关要求。实际工作中,在不加固定剂室温密封储存条件下,水样最好在24 h之内进行分析,样品量较少可选用纳氏试剂分光光度法测定,样品量较大可选用气相分子吸收光谱法或连续流动注射法,优先选用连续流动注射法。

Numerical simulation of two-dimensional granular shearing flows and the friction force of a moving slab on the granular media

This paper studies some interesting features of two-dimensional granular shearing flow by using molecular dynamic approach for a specific granular system. The obtained results show that the probability distribution function of velocities of particles is Gaussian at the central part, but diverts from Gaussian distribution nearby the wall. The macroscopic stress along the vertical direction has large fluctuation around a constant value, the non-zero average velocity occurs mainly near the moving wall, which forms a shearing zone.. In the shearing movement, the volume of the granular material behaves in a random manner. The equivalent fl＇iction coefficient between moving slab and granular material correlates with the moving speed at low velocity, and approaches constant as the velocity is large enough.