Interaction of Water Molecules with Graphene: A Density Functional Theory and Molecular Dynamics Study

Shigeaki Abe; Yoshinori Nagoya; Fumio Watari; Hiroto Tachikawa

首页> 外文期刊>Japanese journal of applied physics >Interaction of Water Molecules with Graphene: A Density Functional Theory and Molecular Dynamics Study

【24h】

Interaction of Water Molecules with Graphene: A Density Functional Theory and Molecular Dynamics Study

机译：水分子与石墨烯的相互作用：密度泛函理论和分子动力学研究

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The evaporation processes of water from the edge region of graphene sheets was investigated by means of the direct molecular orbital-molecular dynamics (MO-MD) method at the AM1 level. Five graphenes with n = 1, 7, 19, 37, and 61 (where n is the number of benzene rings in the graphene) were examined as models of graphene sheets. The edge carbons of each graphene were terminated by hydrogen atoms. In the H_2O-graphene interaction system, the oxygen atom of the water molecule binds to one or two C-H hydrogen atoms of the edge carbons. The binding energy of H_2O increased gradually as a function of n and was saturated around n = 61. At low temperature (10-100 K), the water molecule was still connected to the graphene sheet, whereas the evaporation of H_2O was found above 300 K. The mechanism of water evaporation is discussed on the basis of theoretical results.

机译：通过直接分子轨道-分子动力学（MO-MD）方法在AM1水平上研究了石墨烯片边缘区域中水的蒸发过程。作为石墨烯片的模型，研究了五个n = 1、7、19、37和61的石墨烯（其中n是石墨烯中苯环的数目）。每个石墨烯的边缘碳被氢原子封端。在H_2O-石墨烯相互作用系统中，水分子的氧原子与边缘碳原子的一个或两个C-H氢原子结合。 H_2O的结合能随n的增加而逐渐增加，并在n = 61附近达到饱和。在低温（10-100 K）下，水分子仍与石墨烯片相连，而H_2O的蒸发量在300以上K.根据理论结果讨论了水蒸发的机理。

著录项

来源
《Japanese journal of applied physics》 |2010年第1issue2期|01AH07.1-01AH07.4|共4页
作者
Shigeaki Abe; Yoshinori Nagoya; Fumio Watari; Hiroto Tachikawa;
展开▼
作者单位

Department of Biomedical, Dental Medicals and Engineering, Graduate School of Dental Medicine, Hokkaido University, Sapporo 060-8586, Japan;

Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan;

Department of Biomedical, Dental Medicals and Engineering, Graduate School of Dental Medicine, Hokkaido University, Sapporo 060-8586, Japan;

Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan;

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词

相似文献

外文文献
中文文献
专利

1. Elementary processes of H_2 plasma-graphene interaction: A combined molecular dynamics and density functional theory study [J] . E. Despiau-Pujo, A. Davydova, G. Cunge, Journal of Applied Physics . 2013,第11期

机译：H_2等离子体-石墨烯相互作用的基本过程：结合分子动力学和密度泛函理论研究
2. Density functional theory molecular modelling, DNA interactions, antioxidant, antimicrobial, anticancer and biothermodynamic studies of bioactive water soluble mixed ligand complexes [J] . Sakthikumar Karunganathan, Raja Jeyaraj Dhaveethu, Solomon Rajadurai Vijay, Journal of Biomolecular Structure and Dynamics . 2019,第9a10期

机译：密度函数理论分子建模，DNA相互作用，抗氧化，抗微生物，抗癌和生物活性混合配体复合物的生物动力学研究
3. Nature of transannular intramolecular interactions in group 4 and 6 metallatranes: A combined density functional theory and atoms in molecules theory study [J] . Phukan A.K., Guha A.K. Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2010,第21期

机译：4和6族金属戊烷中跨环分子内相互作用的性质：结合密度泛函理论和分子中原子的理论研究
4. Density functional theory and ab initio molecular dynamics investigation of hydronium interactions with graphene [C] . Saeed Seif Mohammadi, Mathew Brennan, Amandeep Oberoi International Conference on Energy and Power . 2017

机译：密度函数理论与石墨烯肼相互作用的AB初始分子动力学研究
5. A Combined Molecular Dynamics and Density Functional Theory Approach for Generating Liquid Water Configurations for Aqueous-Phase Heterogeneous Catalysis Studies [D] . Bodenschatz, Cameron Joseph 2019

机译：相结合的分子动力学和密度泛函理论方法可生成用于液相非均相催化研究的液态水构型
6. Physics behind the Barrier to Internal Rotation ofan Acetyl Chloride Molecule: A Combined Approach from Density FunctionalTheory Car–Parrinello Molecular Dynamics and Time-ResolvedWavelet Transform Theory [O] . Bipan Dutta, Biplab Bhattacharjee, Joydeep Chowdhury, 2018

机译：物理内部旋转障碍背后的物理学乙酰氯分子：密度泛函的组合方法理论Car-Parrinello分子动力学和时间分辨小波变换理论
7. Reaction dynamics following electron capture of chlorofluorocarbon adsorbed on water cluster : a direct density functional theory molecular dynamics study [O] . Tachikawa, Hiroto, Abe, Shigeaki 2007

机译：电子捕获捕获在水团簇上的氯氟烃后的反应动力学：直接密度泛函理论分子动力学研究

Interaction of Water Molecules with Graphene: A Density Functional Theory and Molecular Dynamics Study

摘要

著录项

相似文献

相关主题

期刊订阅