Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Functional modeling

LS. In the LS phase the molecules are oriented normal to the surface in a hexagonal unit cell. It is identified with the hexatic smectic BH phase. Chains can rotate and have axial symmetry due to their lack of tilt. Cai and Rice developed a density functional model for the tilting transition between the L2 and LS phases [202]. Calculations with this model show that amphiphile-surface interactions play an important role in determining the tilt their conclusions support the lack of tilt found in fluorinated amphiphiles [203]. [Pg.134]

Transfer function models are linear in nature, but chemical processes are known to exhibit nonhnear behavior. One could use the same type of optimization objective as given in Eq. (8-26) to determine parameters in nonlinear first-principle models, such as Eq. (8-3) presented earlier. Also, nonhnear empirical models, such as neural network models, have recently been proposed for process applications. The key to the use of these nonlinear empirical models is naving high-quality process data, which allows the important nonhnearities to be identified. [Pg.725]

RGA Example In order to illustrate use of the RGA method, consider the following steady-state version of a transfer function model for a pilot-scale, methanol-water distillation column (Wood and Berry, Terminal Composition Control of a Binaiy Distillation Column, Chem. Eng. Sci, 28, 1707, 1973) Ku = 12.8, K = -18.9, K. i = 6.6, and Koo = —19.4. It follows that A = 2 and... [Pg.738]

Mdissociates as a positive ion. Conversely, the enhanced ion yields of the cesium ion beam can be explained using a work function model, which postulates that because the work function of a cesiated surface is drastically reduced, there are more secondary electrons excited over the surface potential barrier to result in enhanced formation of negative ions. The use of an argon primary beam does not enhance the ion yields of either positive or negative ions, and is therefore, much less frequently used in SIMS analyses. [Pg.537]

It is important to realize that whenever qualitative or frontier molecular orbital theory is invoked, the description is within the orbital (Hartree-Fock or Density Functional) model for the electronic wave function. In other words, rationalizing a trend in computational results by qualitative MO theory is only valid if the effect is present at the HF or DFT level. If the majority of the variation is due to electron correlation, an explanation in terms of interacting orbitals is not appropriate. [Pg.355]

Complexes of O2 with [ TMPA)CuVRCN)] [TMPA = tris(2-pyridylmethyl)-amine] as functional models for proteins 98PAC855. [Pg.258]

Functional model for hemi-equilibrium effects variable slope... [Pg.219]

Functional Model for Hemi-equilibrium Effects Variable Slope... [Pg.221]

The current functional model of o control is depicted in Fig. 2. In the absence of non-native proteins in the periplasm or outer membrane, o is sequestered by RseA acting as an anti-sigma factor. Tight binding of o requires the participation of RseB which might act as an co-anti-sigma factor. Upon accumulation of non-native proteins outside the cytoplasm, RseB is released from... [Pg.15]

King RS, Sharma V, Pedersen LC, Kakuta Y, Negishi M, Duffel MW. Structure-function modeling of the interactions of the A-alkyl-A-hydroxyanilines with rat hepatic aryl sulfotransferase IV. Chem Res Toxicol 2000 13 1251-8. [Pg.467]

Kainer R. A functional model of the rat kidney. J Math Biol 1979 7 57-94. Kassissia IG, Goresky CA, Rose CP, Schwab AJ, Simard A, Huet PM, Bach GG. Tracer oxygen distribution is barrier-limited in the cerebral microcirculation. Circ Res 1995 77 1201-11. [Pg.526]

Since the major objective of food quahty management (FQM) is realizing food quality that complies with customer and consumer requirements, it was necessary to also identify the activities required to achieve this goal. Therefore, an FQM functions model has been developed describing which essential technological and managerial functions are necessary to realize food quality. [Pg.554]

Van Trijp, J.C.M. and Steenkamp, J.E.B.M., Consumer-oriented new product development principles and practice, in Innovation of Food Production Systems, Jongen, W.M.E. and Meulenberg, M.T.G., Eds., Wageningen Pers, Wageningen, 1998, 37. Luning, P.A. and Marcehs, W. 1., A food quality management functions model. Trends Food Sci. Technol., 18, 159, 2007. [Pg.579]

Collman JP, Fu L, Herrmann PC, Zhang X. 1997. A functional model related to C3ftochrome c oxidase and its electrocatal34ic four-electron reduction of O2. Science 275 949. [Pg.688]

Collman JP, Sunderland CJ, Berg KE, Vance MA, Solomon El. 2003c. Spectroscopic evidence for a heme-superoxide/Cu(I) intermediate in a functional model of cytochrome c oxidase. J Am Chem Soc 125 6648. [Pg.688]

Objective function = (model solution - actual data) ... [Pg.116]

The value of the tris(pyrazolyl)hydroborato complexes [TpRR ]ZnOH is that they are rare examples of monomeric four-coordinate zinc complexes with a terminal hydroxide funtionality. Indeed, [TpBut]ZnOH is the first structurally characterized monomeric terminal hydroxide complex of zinc (149). As such, the monomeric zinc hydroxide complexes [TpRR ]ZnOH may be expected to play valuable roles as both structural and functional models for the active site of carbonic anhydrase. Although a limitation of the [TpRR ]ZnOH system resides with their poor solubility in water, studies on these complexes in organic solvents... [Pg.355]

Zhao, Y. Lynch, B. J. Truhlar, D. G. Development and assessment of a new hybrid density functional model for thermochemical kinetics. J. Phys. Chem. A 2004, 14, 2715-2719. [Pg.67]

Halls, M. D., Schlegel, H. B., 1998, Comparison of the Performance of Local, Gradient-Corrected, and Hybrid Density Functional Models in Predicting Infrared Intensities , J. Chem. Phys., 109, 10587. [Pg.290]

Table 2. m-NPIN spin populations in the wave function modeling. [Pg.53]

An approach to solving the inverse Fourier problem is to reconstruct a parametrized spin density based on axially symmetrical p orbitals (pz orbitals) centered on all the atoms of the molecule (wave function modeling). In the model which was actually used, the spin populations of corresponding atoms of A and B were constrained to be equal. The averaged populations thus refined are displayed in Table 2. Most of the spin density lies on the 01, N1 and N2 atoms. However, the agreement obtained between observed and calculated data (x2 = 2.1) indicates that this model is not completely satisfactory. [Pg.53]

Figure 6. Projection onto the nitroxide mean plane of the spin density as analyzed by wave-function modeling (NitPy(OC-H)). Negative contours are dashed, contour step 0.04 pE /A-. [Pg.280]

Fig. 6.22 A function model of the sodium channel. P denotes protein, S the potential sensitive sensor and H the gate. The negative sign marks the carboxylate group where the guanidine group of tetro-dotoxin can be attached. (According to B. Hille)... Fig. 6.22 A function model of the sodium channel. P denotes protein, S the potential sensitive sensor and H the gate. The negative sign marks the carboxylate group where the guanidine group of tetro-dotoxin can be attached. (According to B. Hille)...
Our question is to formulate this model under two circumstances (1) when we only vary the dilution rate, and (2) when we vary both the dilution rate and the amount of glucose input. Derive also the transfer function model in the second case. In both cases, C, and C2 are the two outputs. [Pg.74]

A THREE-FUNCTION MODEL REACTION FOR DESIGNING DeNO CATALYSTS... [Pg.145]


See other pages where Functional modeling is mentioned: [Pg.328]    [Pg.161]    [Pg.112]    [Pg.335]    [Pg.133]    [Pg.137]    [Pg.213]    [Pg.214]    [Pg.555]    [Pg.555]    [Pg.159]    [Pg.697]    [Pg.355]    [Pg.361]    [Pg.120]    [Pg.134]    [Pg.237]    [Pg.53]    [Pg.70]    [Pg.210]    [Pg.29]    [Pg.61]   
See also in sourсe #XX -- [ Pg.11 , Pg.918 ]

See also in sourсe #XX -- [ Pg.171 ]




SEARCH



A Comparative Approach to Analysis and Modeling of Cardiovascular Function John K-J. Li, Ying Zhu, Abraham Noordergraaf

A Functional Model

ADAPT model function

Animal models glomerular function

Animal models hippocampal function

Applications in Protein Structure and Function Modeling

Atomistic structural functional models

Autocorrelation functions model

B Model Functions for Size Distributions

Basis functions linear models

Biological function modeling

Biomimetic Systems that Model Structure and Function

Blood-brain barrier function study models

Breakage functions, modeling

CAPE-ModE Functional Analysis using Use Case Modeling

Case Study Comparison of DFT Functionals on Model Phosphoryl Transfer Reactions

Cell model function)

Cell model partition function (

Class-modelling methods potential functions

Components for modelling the objective function

Continuous models function

Contrast transfer function model

Correlation function Langevin model

Correlation function models

Correlation functions classical bath models

Critical points model dielectric function

Cross-functional collaborative model

Curve-fitting model functions

Density function theory model

Density functional models

Density functional models B3LYP

Density functional models characteristics

Density functional models gradient-corrected

Density functional models local

Density functional theory Thomas-Fermi model

Density functional theory adsorption models

Density functional theory fragmentation model

Density functional theory local response model

Density functional theory model

Dinuclear phosphoesterase enzymes functional model complexes

Dirac delta function models

Discrete functional group model

Discrete models transition function

Disordered structure models functions

Distribution Functions in the Ising Model

Distribution functional group model

Dose-response functions effect models

Effect models probit functions

Electrostatic discrete functional group models

Elongator complex functional model

Empirical Orthogonal Function Receptor Models

Empirical Orthogonal Function models

Energy function, potential channel model

Ensemble-averaged correlation function stochastic models

FIGURE 6.13 Use of a p-box to represent uncertainty between models I and II summarized as distribution functions

FUNCTIONAL MODEL OF A TOXIC GAS MONITORING SYSTEM

Fishing for Functional Motions with Elastic Network Models

Flow and Functional Models for Rheological Properties of Fluid Foods

Force field models, empirical function

Free energy functionals conductor models

Free energy functionals polarizable continuum model

Function Assembly Model

Functional Methods in Biomolecular Modeling

Functional Model contaminants

Functional active site models

Functional analysis reaction model scheme

Functional group models

Functional groups model protein reduction

Functional mathematical model, development

Functional model development

Functional models

Functional models

Functional models used to study dopamine receptor ligands

Functional models, local

Functional supply chain models

Functional-group modelling

Functionality multiple regression modeling

Functionalized Polyethylene via ADMET Model Copolymers of Ethylene and Vinyl Monomers

Functions of model

Functions of model parameters

Functions used in the modelling

Fuzzy modeling Membership functions

Ground-state wave function model

Hard-sphere model density functional theory

Healthcare: function model

Homology modeling sequence-structure-function prediction

Image spread function model

Immobilized functional active site model

Independent-electron models density functional theory

Independent-electron models orbital functional theory

Independent-particle model, wave function

Independent-particle model, wave function calculations

Ising chain model partition function

Kinetic Models in the Form of Equations Containing Piecewise Continuous Functions

Kinetic model function

Kinetic model function determination

Kinetic model function functional forms

Kinetic modeling competition function

Lennard-Jones models density functional theory

Librational spectral function model

Mathematical model functional

Mathematical model objective function

Membrane channel protein, function molecular model

Metal-Sulfur Clusters as the Functional Models for Metalloenzymes

Model Compounds Functional

Model Shepard function

Model acceptance for transfer-function-based technique predictability

Model dielectric function

Model dielectric function phonons

Model dielectric function plasmons

Model function

Model function

Model function and projection operators

Model of p53 Function

Model of pRb Function

Model pair correlation functions

Model structure-function unitization

Model systems molecular response functions

Model wave function

Modeling Flavin Coenzyme Function in Peptides and Proteins

Modeling Nicotinamide Coenzyme Function in Protein and Peptide Systems

Modeling function diagram

Modeling pair distribution function

Modeling the Shear Viscosity Function of Filled Polymer Systems

Modeling, polymer systems shear viscosity function

Modelling from Noisy Step Response Data Using Laguerre Functions

Models for predicting functions

Models functions, definition

Models gene function

Models to Study Blood-Brain Barrier Function

Models with 32 Radial Distribution Function Values and Eight Additional Descriptors

Molecular modeling density functional theory

Molecular modelling Morse function

Molecular modelling solid-state density functional methods

Molecular orbital model, wave function

Molecular stress function model

Muscle Function model

Nonlinear models polynomial functions

Opacity function models

P450 functional models

Pair correlation function fluid models

Pair correlation function hard-sphere fluid models

Pair distribution function complex modeling

Pair distribution function structural modeling

Partition function helical model

Partition function time modeling

Parton model functions

Parton model functions) scaling function

Parton model scaling functions

Polarizable continuum model molecular response functions

Power-function models

Probability Density Function Modeling

Probability density function combustion models

Probability density function model

Pyramidal organization model functions

Quadratic function models

Quality cost models. Taguchi loss functions

Quantum mechanical model wave functions

Rational function models

Reduction functional model

Replication functional models

Retention Modeling as Function of Mobile Phase Composition

Rosin-Rammler function model

Spectral function model, restricted

Spectral function spin-boson model

Structural and Functional Models

Structural-dynamical model spectral function

Structure-function models

Taguchi loss functions, as continuous quality cost models

The Model and Its Partition Function

The Possible Model for ATPsynthase Cyclic Functioning

The density functional model

The primitive cluster model for water and its partition function

Theories scattering function model calculation

Three-function model

Tilting transition, density functional model

Transfer functions model

Udenfriend System A Model for Mixed Function Oxidase

Velocity correlation function Langevin model

Vibrational wave function models

Vitro Models to Study Blood-Brain Barrier Function

Wave functions model polyene systems

Wigner function generalized model

Zinc-containing enzymes functional models

© 2024 chempedia.info