Accelerated approach to non-framework cation placement in crystalline materials

被引：17

作者：

Gorman, AM ^{[1
]}

Freeman, CM ^{[1
]}

Kolmel, CM ^{[1
]}

Newsam, JM ^{[1
]}

机构：

[1] Mol Simulat Inc, San Diego, CA 92121 USA

来源：

FARADAY DISCUSSIONS | 1997年 / 106卷

关键词：

D O I：

10.1039/a702445b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A molecular simulation technique for the efficient energy-based placement of cations within a matrix is described. The method is based on the use of non-bonded energy grids and rapid grid operations and is shown to reproduce known cation distributions efficiently. Results are reported for a range of inorganic and microporous materials.

引用

收藏

页码：489 / 494

页数：6

相关论文

共 39 条

[1] REFINEMENT OF THE STRUCTURE OF A GROSSULARITE GARNET [J].

ABRAHAMS, SC ;

GELLER, S .

ACTA CRYSTALLOGRAPHICA, 1958, 11 (06) :437-441

[2] THE STRUCTURE OF DEHYDRATED ZEOLITE 5A (SI/AL = 1.02) BY NEUTRON PROFILE REFINEMENT [J].

ADAMS, JM ;

HASELDEN, DA .

JOURNAL OF SOLID STATE CHEMISTRY, 1984, 51 (01) :83-90

[3] THE STRUCTURE OF DEHYDRATED NA ZEOLITE A (SI/AL=1.09) BY NEUTRON PROFILE REFINEMENT [J].

ADAMS, JM ;

HASELDEN, DA ;

HEWAT, AW .

JOURNAL OF SOLID STATE CHEMISTRY, 1982, 44 (02) :245-253

[4]

ANDERSEN EK, 1986, Z KRISTALLOGR, V176, P67, DOI 10.1524/zkri.1986.176.1-2.67

[5]

Bakakin V. V., 1975, Soviet Physics - Crystallography, V19, P460

[6] CRYSTALLINE NETWORKS WITH UNUSUAL PREDICTED MECHANICAL AND THERMAL-PROPERTIES [J].

BAUGHMAN, RH ;

GALVAO, DS .

NATURE, 1993, 365 (6448) :735-737

[7] STRUCTURE DU FERRITE BICALCIQUE ET DE LA BROWNMILLERITE [J].

BERTAUT, EF ;

BLUM, P ;

SAGNIERES, A .

ACTA CRYSTALLOGRAPHICA, 1959, 12 (02) :149-159

[8]

BRILE JD, 1968, AM MINERAL, V53, P807

[9] NOVEL MATERIALS FROM THEORY [J].

COHEN, ML .

NATURE, 1989, 338 (6213) :291-292

[10]

COX PA, 1994, STUD SURF SCI CATAL, V84, P2115

← 1 2 3 4 →