Rational Synthesis of Microporous Aluminophosphates Based on the Genetic Programming Method†

doi:10.7503/cjcu20140279

Abstract

Abstract:

The aluminophosphate molecular sieves with 8-ring channels have important applications in catalysis and separation. In this paper, based on the database of aluminophosphate(AlPO) synthesis, the feature extraction of synthetic parameters of AlPOs with (6,8)-rings has been done using the improved genetic programming algorithm method in order to solve the problems of excessive and crossing descriptions of various synthetic parameters. The new complex features can be optimized to better describe the features of solvents and templates used in the synthesis of aluminophosphates. Furthermore, the vital synthetic factors influenced the synthesis of target products have been studied. This works will provide the guidance for the rational synthesis of aluminophosphates with a specific structure.

Key words: Molecular sieve, Aluminophosphate, Synthetic database, Data mining, Rational synthesis

CLC Number:

O611

TrendMD:

GAO Na, GUO Yuting, LI Jiyang, WANG Jianzhong. Rational Synthesis of Microporous Aluminophosphates Based on the Genetic Programming Method^†[J]. Chem. J. Chinese Universities, 2014, 35(10): 2067.

Figures/Tables 6

References 25

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Code	Description of parameter	Code	Description of parameter
F1	The molar ratio of Al₂O₃	F12	The second longest distance of organic template
F2	The molar ratio of P₂O₅	F13	The shortest distance of organic template
F3	The molar ratio of solvent	F14	The van der Waals(VDW) volume
F4	The molar ratio of template	F15	The dipole moment
F5	The density	F16	The molar ratio of C/N
F6	The melting point	F17	The molar ratio of N/(C+N)
F7	The boiling point	F18	The ratio of N/van der Waals volume
F8	The dielectric constant	F19	The Sanderson electronegativity
F9	The dipole moment	F20	The number of free rotated single bond
F10	The polarity	F21	The maximal number of protonated H atoms
F11	The longest distance of organic template

Code	Description of parameter	Code	Description of parameter
F1	The molar ratio of Al₂O₃	F12	The second longest distance of organic template
F2	The molar ratio of P₂O₅	F13	The shortest distance of organic template
F3	The molar ratio of solvent	F14	The van der Waals(VDW) volume
F4	The molar ratio of template	F15	The dipole moment
F5	The density	F16	The molar ratio of C/N
F6	The melting point	F17	The molar ratio of N/(C+N)
F7	The boiling point	F18	The ratio of N/van der Waals volume
F8	The dielectric constant	F19	The Sanderson electronegativity
F9	The dipole moment	F20	The number of free rotated single bond
F10	The polarity	F21	The maximal number of protonated H atoms
F11	The longest distance of organic template

Evolving the generation	Solvents feature of new composite	Templates feature of new composite
1st to 218th generations	F7F6-ln[ln(cosF7+F9)]+ (F9F7-cosF9)- sin(sinF6)*sinF6	ln(ln(ln(ln(sin(lnF7)-cosF20+ cos(sinF19-F16)-(F20- sinF16*cosF11)))))
219th to 290th generations	cos[F9-(F7F8-F9)]-(cosF6+F9)F7	F14
291st generation to the end	F10-ln(lnF8)*F9	F14-F12

Evolving the generation	Solvents feature of new composite	Templates feature of new composite
1st to 218th generations	F7F6-ln[ln(cosF7+F9)]+ (F9F7-cosF9)- sin(sinF6)*sinF6	ln(ln(ln(ln(sin(lnF7)-cosF20+ cos(sinF19-F16)-(F20- sinF16*cosF11)))))
219th to 290th generations	cos[F9-(F7F8-F9)]-(cosF6+F9)F7	F14
291st generation to the end	F10-ln(lnF8)*F9	F14-F12

Method	Acc_Rate	F-measure	g
PCA	66.65%	0.3605	0.2617
LDA	75.99%	0.5945	0.5009
LPP	85.44%	0.7438	0.6656
MDS	85.00%	0.7384	0.6595
GP	79.04%	0.7145	0.5442
CGP	86.12%	0.7584	0.6956