等:微斜长石粉体水热合成六方钾霞石及其表征
·
149
·
第
40
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1
期
水分子在高岭土中吸附特性的蒙特卡罗模拟研究
戴
伟
1,2
,水中和
1
,沈春华
1
,李
凯
1
(1.
武汉理工大学,硅酸盐建筑材料国家重点实验室,武汉
430070
;
2.
黄石理工学院经济与管理学院,黄石
435003
,湖北
)
摘
要:
利用巨正则系综蒙特卡罗方法模拟高岭土对水分子的吸附特性。通过数值计算和实验分析,表征不同温度、压强及阳离子交换条件下高岭土
的吸附机理。研究表明数值分析与实验结果吻合较好。温度和压强对高岭土的吸附性质有着明显影响。铝置换硅使得高岭土的活性有了大幅度提高。
此外,不同阳离子的引入,不仅能平衡体系的电价,还能不同程度地改变高岭土的吸附特性。
关键词:
蒙特卡罗模拟;高岭土;吸附特性;数值分析
中图分类号:
TU526
文献标志码:
A
文章编号:
0454–5648(2012)01–0149–05
网络出版时间:
2011–12–29 19:07:42
DOI
:
CNKI:11-2310/TQ.20111229.1907.024
网络出版地址:
http://www.cnki.net/kcms/detail/11.2310.TQ.20111229.1907.024.html
Monte Carlo Simulation on Adsorption Characteristics of Water in Kaolin
DAI Wei
1,2
,
SHUI Zhonghe
1
,
SHEN Chunhua
1
,
LI Kai
1
(1. School of Materials Science and Engineering, State Key Laboratory of Silicate Materials for Architectures, Wuhan 430070;
2. School of Economics and Management, Huangshi Institute of Technology, Huangshi 435003, Hubei: China)
Abstract:
A grand canonical Monte Carlo simulation method was used to analyze the adsorption characteristic of water in kaolin. To
understand the adsorption mechanisms, the numerical analysis and the corresponding experiments at different temperatures and pres-
sures with the exchange of various cations were carried out. The results show that the experimental results can be simulated with the
numerical analysis. The temperature and pressure both have effects on the water adsorption in kaolin. The reactivity of kaolin can be
improved by the exchange of aluminum in silicon. Moreover, the introduction of different cations can equilibrate the electrovalence
and change the adsorption characteristic of kaolin to a certain extent.
Key words:
Monte Carlo simulation; kaolin; adsorption characteristic; numerical analysis
1 Introduction
Kaolin, due to its layered and highly porous structure,
can adsorb various ions and impurities existing in sur-
roundings. It has been widely used in cement, refractory,
rubber, plastic, paper, ceramic and other industries. It is
recognized that humidity has profound contributions on
kaolin. Therefore, the adsorption characteristics of water
molecule on kaolin have been an interesting research
aspect. Xi,
et al
.
[1]
investigated the adsorption of Sb(
Ⅲ
)
on the
S
of kaolin, and analyzed the influences of pH and
ionic strength on the adsorption. Liu,
et al
.
[2]
studied the
thermodynamic behavior of porphyrins vanadium ad-
sorption in modified kaolin, and discussed the adsorption
mechanism based on thermodynamics theory. The con-
ventional methods for these studies could only give the
information about the overall parameters and properties,
but could not evaluate the adsorption process
[3]
and the
molecular structure change. It is known that Monte Carlo
simulation (MCS) provides the more detailed information
of adsorption without any experimental data. For some
layered and porous materials (
e.g.
kaolin and goethite),
the MCS has been applied to deal with the problems of
adsorption energy,
[4]
pore measuring
[5]
and the micro-
structure evolution.
[6–7]
In this paper, the adsorption
characteristics of water molecules in kaolin and the kaolin
收稿日期:
2011–06–26
。
修订日期:
2011–07–14
。
基金项目:
国家“
973
”计划“环境友好现代混凝土的基础研究”
(2009CB623201)
资助项目。
第一作者:
戴
伟
(1981
—
)
,男,博士研究生。
通信作者:
水中和
(1962
—
)
,男,教授。
Received date:
2011–06–26.
Revised date:
2011–07–14.
First author:
DAI Wei (1981–), male, Doctorial candidate.
E-mail:
dweisky@163.com
Correspondent author:
SHUI Zhonghe (1962–), male, professor.
E-mail:
mre.shui @yahoo.com.cn
第
40
卷第
1
期
2
0
1
2
年
1
月
硅
酸
盐
学
报
JOURNAL OF THE CHINESE CERAMIC SOCIETY
Vol. 40
,
No. 1
January
,
2012