Atomistic modeling of silica based sol-gel processes

被引:26
作者
Pereira, JCG
Catlow, CRA
Price, GD
Almeida, RM
机构
[1] UNIV LONDON UNIV COLL, DEPT GEOL SCI, LONDON WC1E 6BT, ENGLAND
[2] INST SUPER TECN, DEPT MAT ENGN, P-1000 LISBON, PORTUGAL
关键词
Molecular Dynamics; Density Functional Theory; sol-gel solutions; silica clusters;
D O I
10.1007/BF02436817
中图分类号
TQ174 [陶瓷工业]; TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
Density Functional Theory is used to study water, methanol, ethanol, TMOS, and TEOS molecules and the most important silica clusters participating in sol-gel processes. Calculated bond lengths, bond angles and electric dipole moments compare well with experimental data. The energy of these molecules is reported and used to discuss the energetics of the hydrolysis and condensation reactions. Molecular Dynamics is employed to simulate liquid water, methanol, ethanol, TMOS, TEOS and experimental sol-gel solutions. Calculated densities and enthalpies of vaporisation compare well with experimental data. Preliminary results are presented for MD simulations of sol-gel solutions.
引用
收藏
页码:55 / 58
页数:4
相关论文
共 12 条
[1]  
Allen M. P., 1992, COMPUTER SIMULATION
[2]  
[Anonymous], 1928, INT CRITICAL TABLES, VIII
[3]  
BRINKER CJ, 1990, SOL GEL SCI PHYSICS
[4]  
*CRC, 1994, CRC HDB CHEM PHYS
[5]   MOLECULAR SIMULATIONS OF THE POLYMERIZATION OF SILICIC-ACID MOLECULES AND NETWORK FORMATION [J].
GAROFALINI, SH ;
MARTIN, G .
JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (04) :1311-1316
[6]  
Hehre W. J., 1986, Ab initio molecular orbital theory
[9]   COMPARISON OF SIMPLE POTENTIAL FUNCTIONS FOR SIMULATING LIQUID WATER [J].
JORGENSEN, WL ;
CHANDRASEKHAR, J ;
MADURA, JD ;
IMPEY, RW ;
KLEIN, ML .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) :926-935
[10]  
Parr R.G., 1989, Density-Functional Theory of Atoms and Molecules