메뉴 건너뛰기




Volumn 28, Issue 6, 2003, Pages 287-295

Molecular Modeling in Crystal Engineering for Processing of Energetic Materials

Author keywords

Crystal Engineering; Molecular Modeling; Morphology

Indexed keywords

ADSORPTION; ALGORITHMS; CHEMICAL BONDS; COMPUTER SIMULATION; CRYSTAL GROWTH; CRYSTALLIZATION; ELECTRONIC PROPERTIES; MATHEMATICAL MODELS; MECHANICAL PROPERTIES; MOLECULAR GRAPHICS; MORPHOLOGY; SURFACE PROPERTIES; THERMODYNAMICS;

EID: 1642454611     PISSN: 07213115     EISSN: None     Source Type: Journal    
DOI: 10.1002/prep.200300020     Document Type: Article
Times cited : (18)

References (34)
  • 1
    • 0026120781 scopus 로고
    • Kinetic effects on particle morphology and size distribution during batch precipitation
    • T. A. Ring, Kinetic effects on particle morphology and size distribution during batch precipitation, Powder Technology, 1991, 65, 195-206.
    • (1991) Powder Technology , vol.65 , pp. 195-206
    • Ring, T.A.1
  • 2
    • 0000545986 scopus 로고
    • A new law of crystal morphology extending the law of Bravais
    • G. D. H. Donnay and D. Harker, A new law of crystal morphology extending the law of Bravais, American Mineralogist, 1937, 22, 446-447.
    • (1937) American Mineralogist , vol.22 , pp. 446-447
    • Donnay, G.D.H.1    Harker, D.2
  • 3
    • 0000307506 scopus 로고
    • On the relations between structure and morphology of crystals I
    • P. Hartman and W. G. Perdok, On the relations between structure and morphology of crystals I, Acta Crystallographica, 1955, 8, 49-52.
    • (1955) Acta Crystallographica , vol.8 , pp. 49-52
    • Hartman, P.1    Perdok, W.G.2
  • 4
    • 0000795860 scopus 로고
    • P. Hartman Editor, North-Holland, Amsterdam
    • P. Hartman, Crystal Growth: An Introduction, in: P. Hartman Editor, North-Holland, Amsterdam 1973, pp. 367.
    • (1973) Crystal Growth: An Introduction , pp. 367
    • Hartman, P.1
  • 5
    • 0026259636 scopus 로고
    • From wave function to crystal morphology: Application to urea and alpha-glycine
    • E. S. Boek, D. Feil, S. W. J. Briels, and P. Bennema, From wave function to crystal morphology: application to urea and alpha-glycine, Journal of Crystal Growth, 1991, 114, 389.
    • (1991) Journal of Crystal Growth , vol.114 , pp. 389
    • Boek, E.S.1    Feil, D.2    Briels, S.W.J.3    Bennema, P.4
  • 6
    • 0346251503 scopus 로고
    • Recherche des chaines périodique de liaisons par ordinateur
    • D. Tassoni, J. P. Riquet and F. Durand, Recherche des chaines périodique de liaisons par ordinateur, Acta Crystallographica A, 1978, 34, 55-50.
    • (1978) Acta Crystallographica A , vol.34 , pp. 55-50
    • Tassoni, D.1    Riquet, J.P.2    Durand, F.3
  • 7
    • 0019092206 scopus 로고
    • The attachment energy as a habit controlling factor: I. Theoretical considerations
    • P. Hartman and P. Bennema, The attachment energy as a habit controlling factor: I. Theoretical considerations, Journal of Crystal Growth, 1980, 49, 145-156.
    • (1980) Journal of Crystal Growth , vol.49 , pp. 145-156
    • Hartman, P.1    Bennema, P.2
  • 8
    • 0019092207 scopus 로고
    • The attachment energy as a habit controlling factor II. Application to anthracene, tin tetraiodide and orthorhombic sulphur
    • P. Hartman, The attachment energy as a habit controlling factor II. Application to anthracene, tin tetraiodide and orthorhombic sulphur, Journal of Crystal Growth, 1980, 49, 157-165.
    • (1980) Journal of Crystal Growth , vol.49 , pp. 157-165
    • Hartman, P.1
  • 9
    • 0019092757 scopus 로고
    • The attachment energy as a habit controlling factor III. Application to corundum
    • P. Hartman, The attachment energy as a habit controlling factor III. Application to corundum, Journal of Crystal Growth, 1980, 49, 166-170.
    • (1980) Journal of Crystal Growth , vol.49 , pp. 166-170
    • Hartman, P.1
  • 11
    • 0022071627 scopus 로고
    • Wachstum und Aufloesung organischer Kristalle in Gegenwart von Additiven - Ein Beitrag zu Stereochemie und Materialwissenschaften
    • International Edition
    • L. Addadi, Z. Berkovitch-Yellin, I. Weissbuch, J. Van Mil, L. J. W. Shimon, M. Lahav, and L. Leiserovitz, Wachstum und Aufloesung organischer Kristalle in Gegenwart von Additiven - ein Beitrag zu Stereochemie und Materialwissenschaften, Angewandte Chemie, International Edition, 1985, 24, 466-496.
    • (1985) Angewandte Chemie , vol.24 , pp. 466-496
    • Addadi, L.1    Berkovitch-Yellin, Z.2    Weissbuch, I.3    Van Mil, J.4    Shimon, L.J.W.5    Lahav, M.6    Leiserovitz, L.7
  • 12
    • 0026107166 scopus 로고
    • Application of Bravais-Friedel-Donnay-Harker, attachement energy and [sing models to predicting and understanding the morphology of molecular crystals
    • R. Doherty, G. Clydesdale, K. J. Roberts, and P. Bennema, Application of Bravais-Friedel-Donnay-Harker, attachement energy and [sing models to predicting and understanding the morphology of molecular crystals, Journal of Physics D: Applied Physics, 1991, 24, 89-99.
    • (1991) Journal of Physics D: Applied Physics , vol.24 , pp. 89-99
    • Doherty, R.1    Clydesdale, G.2    Roberts, K.J.3    Bennema, P.4
  • 13
    • 36149012281 scopus 로고
    • Crystal Statistics. I. A Two-Dimensional Model with an Order-Disorder Transition
    • L. Onsager, Crystal Statistics. I. A Two-Dimensional Model with an Order-Disorder Transition, Physical Review, 1944, 65. 117-149.
    • (1944) Physical Review , vol.65 , pp. 117-149
    • Onsager, L.1
  • 14
    • 0342894279 scopus 로고
    • The theoretical shape of sucrose crystals from energy calculations
    • M. Saska and A. S. Myerson, The theoretical shape of sucrose crystals from energy calculations, Journal of Crystal Growth, 1983, 61, 546-555.
    • (1983) Journal of Crystal Growth , vol.61 , pp. 546-555
    • Saska, M.1    Myerson, A.S.2
  • 17
    • 0041406780 scopus 로고
    • Equilibrium and growth forms of sucrose crystals in the {h01} zone 1. Theoretical treatment of {101}-d form
    • D. Aquilano, M. Rubbo, G. Mantovani, G. Sgualdino, and G. Vaccari, Equilibrium and growth forms of sucrose crystals in the {h01} zone 1. Theoretical treatment of {101}-d form, Journal of Crystal Growth, 1986, 74, 10-20.
    • (1986) Journal of Crystal Growth , vol.74 , pp. 10-20
    • Aquilano, D.1    Rubbo, M.2    Mantovani, G.3    Sgualdino, G.4    Vaccari, G.5
  • 18
    • 0025698543 scopus 로고
    • The role of water in the habit change from cube to octahedron of alkali halide crystals
    • E. Van der Voort and P. Hartman, The role of water in the habit change from cube to octahedron of alkali halide crystals, Journal of Crystal Growth, 1990, 104, 450-456.
    • (1990) Journal of Crystal Growth , vol.104 , pp. 450-456
    • Van der Voort, E.1    Hartman, P.2
  • 19
    • 0030230933 scopus 로고    scopus 로고
    • Prediction of the growth morphology of crystals
    • X. Y. Liu and P. Bennema, Prediction of the growth morphology of crystals, Journal of Crystal Growth, 1996, 166, 117-123.
    • (1996) Journal of Crystal Growth , vol.166 , pp. 117-123
    • Liu, X.Y.1    Bennema, P.2
  • 21
    • 66849140623 scopus 로고
    • Understanding and control of nucleation, growth, habit, dissolution and structure of two- and three-dimensional crystals using tailor-made auxiliaries
    • Section B
    • I. Weissbuch, R. Popovitz-Biro, M. Lahav, and L. Leiserowitz, Understanding and control of nucleation, growth, habit, dissolution and structure of two- and three-dimensional crystals using tailor-made auxiliaries, Acta Crystallographica, Section B, 1995, 51, 115-148.
    • (1995) Acta Crystallographica , vol.51 , pp. 115-148
    • Weissbuch, I.1    Popovitz-Biro, R.2    Lahav, M.3    Leiserowitz, L.4
  • 22
    • 0028271268 scopus 로고
    • Modelling the morphology of molecular crystals in the presence of disruptive tailor-made additives
    • G. Clydesdale, K. J. Roberts, and R. Doherty, Modelling the morphology of molecular crystals in the presence of disruptive tailor-made additives, Journal of Crystal Growth, 1994, 135, 331-340.
    • (1994) Journal of Crystal Growth , vol.135 , pp. 331-340
    • Clydesdale, G.1    Roberts, K.J.2    Doherty, R.3
  • 23
    • 0028761408 scopus 로고
    • Modelling the morphology of molecular crystals in the presence of blocking tailor-made additives
    • G. Clydesdale, K. J. Roberts, K. Lewtas, and R. Doherty, Modelling the morphology of molecular crystals in the presence of blocking tailor-made additives, Journal of Crystal Growth, 1994, 141, 443-450.
    • (1994) Journal of Crystal Growth , vol.141 , pp. 443-450
    • Clydesdale, G.1    Roberts, K.J.2    Lewtas, K.3    Doherty, R.4
  • 24
    • 0013276080 scopus 로고
    • Growth of m-chloronitrobenzene crystals in the presence of tailor-made additives: Assignment of the polar axes from morphological calculations
    • B. D. Chen, J. Garside, R. J. Davey, S. J. Maginn, and M. Matsuoka, Growth of m-chloronitrobenzene crystals in the presence of tailor-made additives: assignment of the polar axes from morphological calculations, Journal of Physical Chemistry, 1994, 98, 3215-3221.
    • (1994) Journal of Physical Chemistry , vol.98 , pp. 3215-3221
    • Chen, B.D.1    Garside, J.2    Davey, R.J.3    Maginn, S.J.4    Matsuoka, M.5
  • 25
    • 0030230765 scopus 로고    scopus 로고
    • HABIT95 - A program for predicting the morphology of molecular crystals as a function of the growth environment
    • G. Clydesdale, K. J. Roberts, and R. Docherty, HABIT95 - A program for predicting the morphology of molecular crystals as a function of the growth environment, Journal of Crystal Growth, 1996, 166, 78-83.
    • (1996) Journal of Crystal Growth , vol.166 , pp. 78-83
    • Clydesdale, G.1    Roberts, K.J.2    Docherty, R.3
  • 27
    • 0343285634 scopus 로고
    • GenMol: A Fast Progam for Molecular-Modeling Application to the determination of the Psychotonic or Sedative Effects of Tricyclic Antidepressants Drugs
    • J.L. Rivail Editor Elsevier Science Publishers B. V., Amsterdam
    • G. Pèpe and D. Siri, GenMol: A Fast Progam for Molecular-Modeling Application to the determination of the Psychotonic or Sedative Effects of Tricyclic Antidepressants Drugs, Studies in Physical and Theoretical Chemistry, Vol.71, J.L. Rivail Editor Elsevier Science Publishers B. V., Amsterdam 1990, p. 93-101.
    • (1990) Studies in Physical and Theoretical Chemistry , vol.71 , pp. 93-101
    • Pèpe, G.1    Siri, D.2
  • 28
    • 33847804793 scopus 로고
    • Intermolecular potentials from crystal data. III. Determination of empirical potentials and application to the packing configurations and lattice energies in crystals of hydrocarbons, carboxylic acids, amines, and amides
    • F. A. Momany, L. M. Carruthers, R. F. McGuire, and H. A. Scheraga, Intermolecular potentials from crystal data. III. Determination of empirical potentials and application to the packing configurations and lattice energies in crystals of hydrocarbons, carboxylic acids, amines, and amides, Journal of Physical Chemistry, 1974, 78, 1595-1620.
    • (1974) Journal of Physical Chemistry , vol.78 , pp. 1595-1620
    • Momany, F.A.1    Carruthers, L.M.2    McGuire, R.F.3    Scheraga, H.A.4
  • 29
    • 0343285634 scopus 로고
    • Rivail Ed. Elsevier Science, Amsterdam
    • G. Pèpe, D. Siri, Modeling Journal of Molecular Structure and Properties, Rivail Ed. Elsevier Science, Amsterdam 1990, 93-101; C. H. Lin, N. Gabas, J. P. Canselier, and G. Pèpe, Prediction of the growth morphology of aminoacid crystals in solution I. Alfa-Glycine, Journal of Crystal Growth, 1998, 797, 791-802; I. Seyssiecq, S. Veesler, G. Pèpe, and R. Boistelle, The influence of additives on the crystal habit of gibbsite, Journal of Crystal Growth, 1999, 196, 174-180.
    • (1990) Modeling Journal of Molecular Structure and Properties , pp. 93-101
    • Pèpe, G.1    Siri, D.2
  • 30
    • 0032136534 scopus 로고    scopus 로고
    • Prediction of the growth morphology of aminoacid crystals in solution I. Alfa-Glycine
    • G. Pèpe, D. Siri, Modeling Journal of Molecular Structure and Properties, Rivail Ed. Elsevier Science, Amsterdam 1990, 93-101; C. H. Lin, N. Gabas, J. P. Canselier, and G. Pèpe, Prediction of the growth morphology of aminoacid crystals in solution I. Alfa-Glycine, Journal of Crystal Growth, 1998, 797, 791-802; I. Seyssiecq, S. Veesler, G. Pèpe, and R. Boistelle, The influence of additives on the crystal habit of gibbsite, Journal of Crystal Growth, 1999, 196, 174-180.
    • (1998) Journal of Crystal Growth , vol.191 , pp. 791-802
    • Lin, C.H.1    Gabas, N.2    Canselier, J.P.3    Pèpe, G.4
  • 31
    • 0032793382 scopus 로고    scopus 로고
    • The influence of additives on the crystal habit of gibbsite
    • G. Pèpe, D. Siri, Modeling Journal of Molecular Structure and Properties, Rivail Ed. Elsevier Science, Amsterdam 1990, 93-101; C. H. Lin, N. Gabas, J. P. Canselier, and G. Pèpe, Prediction of the growth morphology of aminoacid crystals in solution I. Alfa-Glycine, Journal of Crystal Growth, 1998, 797, 791-802; I. Seyssiecq, S. Veesler, G. Pèpe, and R. Boistelle, The influence of additives on the crystal habit of gibbsite, Journal of Crystal Growth, 1999, 196, 174-180.
    • (1999) Journal of Crystal Growth , vol.196 , pp. 174-180
    • Seyssiecq, I.1    Veesler, S.2    Pèpe, G.3    Boistelle, R.4
  • 33
    • 1642449872 scopus 로고    scopus 로고
    • Cambridge Cristallographic Data Center (CCDC), Cambridge CB2 IEZ, UK, CCDC-Nr 124947 to 124950
    • G. Jacob, L. Toupet, L. Ricard, and G. Cagnon, Crystal data of HNIW phases, Cambridge Cristallographic Data Center (CCDC), Cambridge CB2 IEZ, UK, CCDC-Nr 124947 to 124950.
    • Crystal Data of HNIW Phases
    • Jacob, G.1    Toupet, L.2    Ricard, L.3    Cagnon, G.4
  • 34
    • 0000307506 scopus 로고
    • On the relations between structure and morphology of crystals I-II-III
    • P. Hartman and W. G. Perdock, On the relations between structure and morphology of crystals I-II-III, Acta Crystallographica, 1955, 8, 49-52, 521-534, 525-529.
    • (1955) Acta Crystallographica , vol.8 , pp. 49-52
    • Hartman, P.1    Perdock, W.G.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.