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Modeling crystallization

As mentioned above, the preferred computational methods for modeling crystals have changed over the years. Below is a list of basis function schemes, with the most often used appearing first ... [Pg.269]

O Hara, M. and Reid, R.C., 1973. Modelling Crystal Growth Rates from Solution. Englewood Cliffs Prentice-Hall. [Pg.317]

Figure 5.6. Cell types that may be used in modeling crystal formation... Figure 5.6. Cell types that may be used in modeling crystal formation...
Enzyme Cellular Location Reaction Cofactor Phase OSAR Pharmacophore Homology models Crystal structures... [Pg.447]

Keywords Chain folding Computer modeling Crystal growth Crystal-melt interfaces Molecular dynamics Polymer crystallization... [Pg.37]

Sanchez and DiMarzio identified [41] a crossover regime 11 [Fig. 1.15(c)], where g is more rapid than in 1 and less than in 111. On the basis of the LH model, crystallization kinetics in these three regimes are obtained as follows. [Pg.32]

Let us assume that the constituent units of both a crystal and that of growth are simple cubes. This kind of model crystal is called a Kossel crystal, and is shown in Fig. 3.9. The 100 face is completely paved by the unit, and the surface is atomically flat. This face is called the complete plane. The 111 face, however, consists of kinks, as can be seen in Fig. 3.9, and has an uneven surface, and so it is called an incomplete plane. In contrast to [111], [110] corresponds to a face consisting entirely of steps. Kossel did not give a particular name to this t3TJe of crystal face. [Pg.38]

A. Roosen and J.E. Taylor. Modeling crystal growth in a diffusion field using fully-faceted interfaces. J. Computational Phys., 114(1) 113—128, 1994. [Pg.354]

Metalloenzymes pose a particular problem to both experimentalists and modelers. Crystal structures of metalloenzymes typically reveal only one state of the active site and the state obtained frequently depends on the crystallization conditions. In some cases, states probably not relevant to any aspect of the mechanism have been obtained, and in many cases it may not be possible to obtain states of interest, simply because they are too reactive. This is where molecular modeling can make a unique contribution and a recent study of urease provides a good example of what can be achieved119 1. A molecular mechanics study of urease as crystallized revealed that a water molecule was probably missing from the refined crystal structure. A conformational search of the active site geometry with the natural substrate, urea, bound led to the determination of a consensus binding model[I91]. Clearly, the urea complex cannot be crystallized because of the rate at which the urea is broken down to ammonia and, therefore, modeling approaches such as this represent a real contribution to the study of metalloenzymes. [Pg.164]

Perhaps the most rigorous attempts to model crystal growth developed... [Pg.192]

Given a state of interest /q) (normalized to 1) and a model crystal Hamiltonian H, we consider the Green s function... [Pg.139]

Here we comment briefly on a two-band model crystal with a single energy gap. A schematic picture for the density of states is shown in Fig. 3. Following the notations of Turchi et al., we denote by E, j, 3, 4 the energy bounds, by W the half-width of the total spectrum, and by G the half-width of the gap. [Pg.161]

HgureS. Schematic representation of the density of states of a two-band model crystal with a single energy gap. The notations used are the same of Tiudii et al. ... [Pg.162]

The regular orbit displayed in Figure 2.7, is the geometry on the unit sphere such that the bond length , the Euclidean distance between adjacent vertices, is constant. This restriction is not necessary from a symmetry viewpoint it may be relaxed subject only to the requirement that the local four, three and two-fold symmetries are maintained. One important example of such a relaxation occurs for the regular orbit of the Oh Crystallographic point group. In the simplest model crystal of Oh point symmetry, the primitive cubic array, for example, as in cubium, lattice points are distributed as dictated by the lattice vector Rmnp such that... [Pg.40]

As a first example, consider the growth of a cubic lattice about the origin. For the simple primitive lattice , most familiar as the structure of the model crystal cubium , the cubic array... [Pg.60]


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See also in sourсe #XX -- [ Pg.17 ]




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A Model for the One-dimensional Crystal

Additive crystal-field model

An Ionic Bonding Model - Introducing Crystal Field Theory

Catalysts model single-crystal

Close-Packing Model for the Alum Crystal

Closest Sphere Packings as Models for Metal Crystals

Complex Crystallization Conditions General Models

Complex ions crystal field model

Compression Crystal strain model

Computer modeling of polymer crystallization

Constant crystal growth model

Continuous crystallization process, dynamic model

Coordinate bond-bonding models crystal field theory

Crystal angular overlap model

Crystal configuration interaction model

Crystal covalent models

Crystal effective point charge model

Crystal electrostatic model

Crystal faces, cluster model

Crystal field model equilibria

Crystal field model isomerism

Crystal field model naming

Crystal field model paramagnetic

Crystal field model, failure

Crystal field parameters angular overlap model

Crystal field parameters point charge electrostatic model

Crystal field parameters simple overlap model

Crystal field theory angular overlap model

Crystal formation modeling

Crystal formation modeling systems

Crystal growth layer spreading model

Crystal growth phenomenological models

Crystal growth, models

Crystal models

Crystal nucleus growing model

Crystal plasticity modeling

Crystal point charge electrostatic model

Crystal point-dipole lattice model

Crystal potential model

Crystal structure computational model

Crystal structure modeling

Crystal structure models

Crystal structure, thin films model compounds

Crystal structures model building models

Crystal structures modelling

Crystal structures, polymers fringed micelle model

Crystal superposition model

Crystal superposition modeling

Crystal surface simple model

Crystal surfaces models

Crystal symmetries geometrical model

Crystal versus homology models

Crystal-field models

Crystalline solid Debye crystal model

Crystallization Flory model

Crystallization MSMPR model

Crystallization adjacent reentry model

Crystallization homology modeling

Crystallization ideal stirred tank model

Crystallization kinetic models

Crystallization model of a well-mixed crystallizer

Crystallization model, simplification

Crystallization models for

Crystallization models, derivation

Crystallization molecular modeling applications

Crystallization solidification-model

Cubic Close Sphere Packings as Models for a Silver Crystal

Cubic Closest Packing as a Model for Silver Crystals

Czochralski crystal growth model

Debye crystal model

Derived crystal packing model

Dissolution crystal formation modeling

Dynamic batch crystallization model

Einstein crystal model

Electrostatic crystal field model

Face center cubic models crystal structure

Flow-induced crystallization models

Geometrical model, crystal morphology

Ideal crystal models

Intramolecular crystal nucleation model

Jahn-Teller Effect in Crystal-Field Model

Kossel crystal model

LaMer crystallization model

Liposome model Liquid crystal

Liquid crystals modeling

Melting of molecular crystals the Pople-Karasz model

Mesophase lamellar liquid crystal model

Model catalysts ideal crystals

Model catalysts metal single crystals

Model crystallization

Model of crystallizer

Model of liquid crystal networks

Model of the Crystallization Process

Model systems, biomineralization crystals

Modeling Cooling Batch Crystallization

Modeling Evaporative Batch Crystallization

Modeling Liquid Crystal Director Configuration

Modeling of Semitransparent Bulk Crystal Growth

Modeling of crystallization in fiber-reinforced composites

Modelling polymers with a single-crystal texture

Models ammonia synthesis single crystal data

Models liquid crystal cubic phase

Models melt crystal growth

Models of Flow-Induced Crystallization

Models of crystal surfaces

Models, crystallization process

Models, crystallization process crystal size distribution

Models, crystallization process crystallizer volume

Models, crystallization process kinetics

Models, crystallization process particle characteristics

Models, crystallization process product characteristics

Models, crystallization process solid-liquid separation

Molecular crystals geometrical model

Molecular modeling thermotropic liquid crystals

Molecular modeling, polymer crystal nucleation

Molecular organization liquid crystal mechanical model

Nucleation, polymer crystallization molecular modeling

Nucleation, polymer crystallization theoretical model

Octahedral complexes crystal field model

Organic liquid crystals, modelling

Periodic bond chain models, crystal

Perturbed crystal model

Phase transitions ammonium triiodate crystal model

Polymer crystallization fringed micelle model

Polymer crystallization lattice models

Polymer crystallization, computer modeling

Proton crystal model

Quantum Model of Bonding Electrons in Crystal

Quantum Model of Free Electrons in Crystal

Quantum Model of Quasi-Free Electrons in Crystals

Quantum Model of Tight-Binding Electrons in Crystal

Quantum Models of Crystals

Quartz crystal microbalance measures models

Shell model covalent crystals

Simple models for molecules and crystals

Single Crystals as Model Catalysts

Single chain models, polymer crystal nucleation

Solid-state modeling, application crystallization

Stirred tank, crystallization model

Stirred tank, crystallization model data analysis, example

Stirred tank, crystallization model multiple tanks

Stirred tank, crystallization model performance, example

Surface crystallization growth model

The Crystal Field Model

The Multipole Model of Ionic Crystals

The Proton Crystal Model

The rigid-body model for molecular crystals

Theoretical Models for Liquid Crystals

Thermotropic liquid crystals model systems

Virtual-crystal model

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