Molecular dynamics simulation on the adsorption behaviors of biodiesel components on iron surface

被引：0

作者：

Luo, Hui ^{[1
]}

Fan, Weiyu ^{[1
]}

Li, Yang ^{[1
]}

Nan, Guozhi ^{[1
]}

机构：

[1] State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Qingdao 266555, China

来源：

Shiyou Xuebao, Shiyou Jiagong/Acta Petrolei Sinica (Petroleum Processing Section) | 2013年 / 29卷 / 03期

关键词：

Molecular dynamics - Chains - Iron - Fatty acids - Esters - Molecules - Van der Waals forces - Biodiesel - Chain length - Surface properties;

D O I：

10.3969/j.issn.1001-8719.2013.03.008

中图分类号：

学科分类号：

摘要：

The adsorption behavior of typical components of biodiesel (eight fatty acid esters) on Fe(110) surface was investigated by using molecular dynamics(MD) simulations. The results indicated that the ester group or double bond was paralleled to the surface when the fatty acid ester molecule was adsorbed on the iron surface. The introduction of double bond or hydroxyl group in the fatty acid part or the chain length increase of the alcohol part led to a higher binding strength between the fatty acid ester molecule and the iron surface. More double bond or hydroxyl group could enhance the compactness of the adsorption film of fatty acid ester, and longer chain length of the alcohol part could increase the thickness of the adsorption film, because double bond or hydroxyl group caused an increase of cohesive energy mainly due to the increase of electrostatic interaction, and the chain length increase of alcohol part also caused a higher cohesive energy, which was mainly attributed to the increase of van der Waals interaction.

引用

页码：416 / 421

共 50 条

[31] Molecular arrangement in diesel/biodiesel blends: A Molecular Dynamics simulation analysis
de Oliveira, Ivan Pires
Lima Caires, Anderson Rodrigues
RENEWABLE ENERGY, 2019, 140 : 203 - 211
[32] On the role of the amphiphobic surface properties in droplet wetting behaviors via molecular dynamics simulation
Dong, Hang
Zhou, Yu
Zheng, Chao
Zhou, Jianping
APPLIED SURFACE SCIENCE, 2021, 544
[33] Molecular dynamics simulation of contact behaviors between multiwall carbon nanotube and metal surface
Yang Quan
Ma Li
Geng Song-Chao
Lin Yi-Ni
Chen Tao
Sun Li-Ning
ACTA PHYSICA SINICA, 2021, 70 (10)
[34] Molecular dynamics simulation study of deposition and annealing behaviors of Al atoms on Cu surface
Kim, S. -P.
Lee, K. -R.
Chung, Y. -C.
Sahashi, M.
Kim, Y. K.
JOURNAL OF APPLIED PHYSICS, 2009, 105 (11)
[35] Molecular Dynamics Simulation of Polyacrylamide Adsorption on Calcite
Hue, Keat Yung
Lew, Jin Hau
Thant, Maung Maung Myo
Matar, Omar K.
Luckham, Paul F.
Mueller, Erich A.
MOLECULES, 2023, 28 (17):
[36] Molecular Dynamics Simulation of Hydrogen Adsorption on Silica
Fatriansyah, J. F.
Dhaneswara, D.
Abdurrahman, M. H.
Kuskendrianto, F. R.
Yusuf, M., V
2ND MINERAL PROCESSING AND TECHNOLOGY INTERNATIONAL CONFERENCE, 2019, 478
[37] Molecular Dynamics Simulation of the Adsorption of Histidine on Graphene
Rodriguez, S. J.
Makinistian, L.
Albanesi, E. A.
VI LATIN AMERICAN CONGRESS ON BIOMEDICAL ENGINEERING (CLAIB 2014), 2014, 49 : 140 - 143
[38] Molecular Dynamics Simulation Study of Adsorption and Patterning of DNA Bases on the Au(111) Surface
Maleki, Afsaneh
Alavi, Saman
Najafi, Bijan
JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (45): : 22484 - 22494
[39] Molecular dynamics simulation of methane adsorption with presence of water on different wettability quartz surface
Jiao, Hongyan
Dong, Mingzhe
Liu, Zhongwei
Jin, Yanxin
Han, Xu
Zhongguo Shiyou Daxue Xuebao (Ziran Kexue Ban)/Journal of China University of Petroleum (Edition of Natural Science), 2014, 38 (05): : 178 - 183
[40] Effects of surface oxygen of activated carbon on alkaloid adsorption: A molecular dynamics simulation study
Wang, DX
Sakoda, A
Suzuki, M
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 1999, 5 (01): : 97 - 108

← 1 2 3 4 5 →