scholarly journals Synthesis and Molecular Dynamics Simulation of Amphiphilic Low Molecular Weight Polymer Viscosity Reducer for Heavy Oil Cold Recovery

Energies ◽  
2021 ◽  
Vol 14 (21) ◽  
pp. 6856
Author(s):  
Chao Ma ◽  
Xingyu Liu ◽  
Longlong Xie ◽  
Yan Chen ◽  
Wendong Ren ◽  
...  

In order to reduce the viscosity of heavy oil, the performance of emulsifying viscosity reducers is limited. In this study, a new kind of amphiphilic low molecular weight viscosity reducer was prepared by emulsion copolymerization of acrylamide (AM), acrylic acid (AA), 2-acrylamido-2-methylpropanesulfonic acid (AMPS), and Butene benzene (PB). The synthesis feasibility and viscosity reduction mechanism of viscosity reducer in heavy oil were explored using Materials Studio software from the perspective of molecular dynamics. The results of the molecular dynamics simulation revealed that the addition of viscosity reducer into heavy oil varied the potential energy, non-potential energy, density and hydrogen bond distribution of heavy oil. Benefiting from its structure, the benzene ring in PB was well embedded in the interlayer structure of asphaltene, contributing to weaken the network structure of the heavy oil. Moreover, the two strong polar groups (COO− and SO3−) of AA and AMPS, which constituted the branched chains of the viscosity reducer’s molecular structure, gradually disassembled the network structure from the ‘inward’ to the ‘outward’ of the heavy oil network structure, thereby driving heavy oil viscosity reduction (as clarified by molecular dynamics). Owing to its temperature resistance, this kind of new amphiphilic low molecular copolymer could be an effective viscosity reducer for heavy oil cold recovery at elevated temperatures.

2021 ◽  
Vol 23 (9) ◽  
pp. 5236-5243
Author(s):  
Ying Hu ◽  
Chao Xu ◽  
Linfeng Ye ◽  
Feng Long Gu ◽  
Chaoyuan Zhu

Global switching on-the-fly trajectory surface hopping molecular dynamics simulation was performed on the accurate TD-B3LYP/6-31G* potential energy surfaces for E-to-Z and Z-to-E photoisomerization of dMe-OMe-NAIP up to S1(ππ*) excitation.


Author(s):  
Deng Pan ◽  
Wenping Song

A model for studying lubricant depletion in HAMR slider/disk system was developed based on molecular dynamics simulation. We found that the lubricant molecular weight has small effect on lubricant depletion.


Molecules ◽  
2020 ◽  
Vol 25 (13) ◽  
pp. 3008
Author(s):  
Yaoshuang Cheng ◽  
Shiling Yuan

Heavy oil in crude oil flooding is extremely difficult to extract due to its high viscosity and poor fluidity. In this paper, molecular dynamics simulation was used to study the emulsification behavior of sodium dodecyl sulfonate (SDSn) micelles on heavy oil droplets composed of asphaltenes (ASP) at the molecular level. Some analyzed techniques were used including root mean square displacement, hydrophile-hydrophobic area of an oil droplet, potential of mean force, and the number of hydrogen bonds between oil droplet and water phase. The simulated results showed that the asphaltene with carboxylate groups significantly enhances the hydration layer on the surface of oil droplets, and SDSn molecules can change the strength of the hydration layer around the surface of the oil droplets. The water bridge structure between both polar heads of the surfactant was commonly formed around the hydration layer of the emulsified oil droplet. During the emulsification of heavy oil, the ratio of hydrophilic hydrophobic surface area around an oil droplet is essential. Molecular dynamics method can be considered as a helpful tool for experimental techniques at the molecular level.


2019 ◽  
Vol 21 (1) ◽  
pp. 409-417 ◽  
Author(s):  
Daniel C. Elton ◽  
Michelle Fritz ◽  
Marivi Fernández-Serra

We present a new approximate method for doing path integral molecular dynamics simulation with density functional theory and show the utility of the method for liquid water.


2000 ◽  
Vol 11 (05) ◽  
pp. 1025-1032
Author(s):  
ŞAKIR ERKOÇ

The effect of radiation damage on copper clusters has been investigated by performing molecular-dynamics simulation using empirical potential energy function for interaction between copper atoms. The external radiation is modeled by giving extra kinetic energy in the range of 5–50 eV to initially chosen atom in the cluster. It has been found that the atom having extra kinetic energy dissociates independently from the amount of given energy in the studied range.


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