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Modeling studies

The differences in behavior noted for the different polymers, especially in the smaller pore silica gels, prompted us to attempt some molecular modeling to understand the intrinsic conformations of the linear and branched polymers when anchored to a [Pg.64]

Concentration of Multicomponent Metal Mixtures from Acid Mine Drainage [Pg.66]

The economics of iron precipitation as a separate process was addressed in the work of Hsin-Hsiung et al. Consequently, it was desirable to use an oxidizing agent that is easily handled on a laboratory scale and a base that would dissolve quickly and completely at the desired concentration. For these reasons, the initial step on the Berkeley Pit water was to precipitate the iron from the water selectively. This step removed most of the iron and aluminium, producing a test water that had a pH of 4.1 and contained the elements of interest in the following concentrations A1 = 41.1 ppm, Cu= 131.9ppm, Mn = 214.3 ppm, and Zn = 548.6ppm the total iron concentration was reduced to 4 ppm. [Pg.66]

Inspection of the WP-1 flowthrough concentrations (Fig. 10) readily shows that the copper and aluminium are almost totally removed from the treated Berkeley [Pg.66]

The strip data can also be used to determine die percentage of each of the four metals in relation to the total concentration of die critical metals using the formula [M]/[Cu (II)] -h [A1 (III)] + [Mn (II)] -P [Zn (D)], where M = Cu, Al, Mn, or Zn, and the concentrations are in milligrams per hter. These calculations will give an indication of the relative purity of the strip. This initial test has produced some promising results. Using WP-1 alone produced copper strips with 75% pmity and zinc solutions with 95% purity. Using WP-2 alone produced copper solutions widi 92% piuity. [Pg.68]


Finally, adsorption dynamics can play an important role in detergency [232]. It is the subject of a model study [232] and a comprehensive review [233]. [Pg.488]

Goodman D W 1995 Model studies in catalysis using surface science probes Chem. Rev. 95 523... [Pg.955]

Waite B A and Miller W H 1980 Model studies of mode specificity in unimolecular reaction dynamics J. Chem. Phys. 73 3713-21... [Pg.1043]

Lengyel I, Rabai G and Epstein I R Experimental and modelling study of oscillations in the chlorine dioxide-iodine-malonic acid reaction J. Am. Chem. See. 112 9104-10... [Pg.1117]

Bagus P S, Bauschlicher C W Jr, Nelin C J, Laskowski B C and Seel M 1984 A proposal for the proper use of pseudopotentlals In moleoular orbital oluster model studies of ohemisorptlon J. Chem. Phys. 81 3594-602... [Pg.2234]

NakatsujI H, Nakal H and Fukunishi Y 1991 Dipped adcluster model for chemisorptions and catalytic reactions on a metal surface Image force correction and applications to Pd-02 adclusters J. Chem. Phys. 95 640-7 NakatsujI H and Nakal H 1992 Dipped adcluster model study for the end-on chemisorption of O2 on an Ag surface Can. J. Chem. 70 404-8... [Pg.2235]

Zhen-Ming Hu and NakatsujI H 1999 Adsorption and disproportionation reaction of OH on Ag surfaces dipped adcluster model study Surf. Sci. 425 296-312... [Pg.2235]

Jolicard G, Leforestier C and Austin E J 1988 Resonance states using the optical potential model. Study of Feshbach resonances and broad shape resonances J. Chem. Phys. 88 1026... [Pg.2325]

Muller M 1999 Misoibility behavior and single ohain properties in polymer blends a bond fluotuation model study Macromol. Theory Simul. 8 343... [Pg.2385]

In many colloidal systems, both in practice and in model studies, soluble polymers are used to control the particle interactions and the suspension stability. Here we distinguish tliree scenarios interactions between particles bearing a grafted polymer layer, forces due to the presence of non-adsorbing polymers in solution, and finally the interactions due to adsorbing polymer chains. Although these cases are discussed separately here, in practice more than one mechanism may be in operation for a given sample. [Pg.2678]

C2.18.3.5 MODEL STUDIES OF PHOTON- AND ELECTRON-ENHANCED ETCHING... [Pg.2937]

A very important issue - disregard of which is a big source of bad modeling studies - is the dear distinction of transport processes (toxicokinetics) and interactions with targets such as membranes, enzymes, or DNA (toxicodynamics). Figure 10.1-6 gives a rather simplified model of a fish to illustrate this distinction. [Pg.504]

Sali A, E Shakhnovich and M Karplus 1994b. PCinetics of Protein Folding. A Lattice Model Study of Requirements for Folding to the Native State, journal of Molecular Biology 235 1614-1636. [Pg.577]

J. Rebek, Jr., (1987) first developed a new synthesis of Kemp s acid and then extensively explored its application in model studies. The synthesis involves the straightforward hydrogenation (A. Steitz, 1968), esterification and methylation of inexpensive 1,3,5-benzenetricar-boxylic acid (trimesic acid 30/100 g). The methylation of the trimethyl ester with dimethyl sulfate, mediated by lithium diisopropylamide (V. J. Shiner, 1981), produced mainly the desired aff-cis-1,3,5-trimethyl isomer, which was saponified to give Kemp s acid. [Pg.347]

Validating the final experimental protocol was accomplished by running a model study in which Nd was released into the atmosphere from a 100-MW coal utility boiler. Samples were collected at 13 locations, all of which were 20 km from the source. Experimental results were compared with predictions determined by the rate at which the tracer was released and the known dispersion of the emissions. [Pg.8]

Monte Carlo (MC) techniques for molecular simulations have a long and rich history, and have been used to a great extent in studying the chemical physics of polymers. The majority of molecular modeling studies today do not involve the use of MC methods however, the sampling capabiUty provided by MC methods has gained some popularity among computational chemists as a result of various studies (95—97). Relevant concepts of MC are summarized herein. [Pg.166]

The hst which follows gives an outline of the properties of a Monte Carlo simulation used in the context of molecular modeling studies for sampling either multiple conformations of smaller, flexible stmctures or multiple local minima of larger macromolecules or polymers ... [Pg.166]

The discussion centers on heat stabilizers for PVC because this polymer is the most important class of halogenated polymers requiring these chemical additives. PVC of ideal chemical stmcture (1) should be a relatively stable compound as predicted from model studies using 2,4,6-trichloroheptane [13049-21-3] (2) (1). [Pg.544]

A tabulation of the partial pressures of sulfuric acid, water, and sulfur trioxide for sulfuric acid solutions can be found in Reference 80 from data reported in Reference 81. Figure 13 is a plot of total vapor pressure for 0—100% H2SO4 vs temperature. References 81 and 82 present thermodynamic modeling studies for vapor-phase chemical equilibrium and liquid-phase enthalpy concentration behavior for the sulfuric acid—water system. Vapor pressure, enthalpy, and dew poiat data are iacluded. An excellent study of vapor—liquid equilibrium data are available (79). [Pg.180]

Fig. 2. Inputs, types of models, and outputs used in air quahty modeling studies. Fig. 2. Inputs, types of models, and outputs used in air quahty modeling studies.

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See also in sourсe #XX -- [ Pg.391 ]

See also in sourсe #XX -- [ Pg.10 ]

See also in sourсe #XX -- [ Pg.154 ]




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Acid phosphatase model studies

Adsorption model studies

Animal Models for Studying HSE

Animal Models study

Animal models and studies

Animal models experimental studies

Animal models illustrative studies

Animal models studies with

Animal models toxicity studies

Application of One-Dimensional Models to Study Hydrophobic Interactions

Approaches and Methods to Study Thermal Stability of Model-Supported Catalysts

Atmospheric Transport Model Evaluation Study

Biomimetic Model Studies

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Biotin model studies

Blood-brain barrier function study models

Blue proteins model studies

Brushing vitro model studies

Carcinogenicity studies models

Case Studies in Modeling

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Case Study Identification of Reduced Kinetic Models

Case studies of QSPRs obtained by linear modeling

Case study Modeling flow, heat, and reaction in a tubular reactor

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Catalase model studies

Catalytic Reaction Studies with Model Catalysts Made by Colloidal Lithography

Cell culture models drug transport studies

Cluster model studies

Colon carcinogenesis animal model studies

Computational studies CPCM model

Computational studies ReaxFF model

Computer modeling studies polyethylene

Computer modeling studies scheme

Computer modeling studies stabilization

Computer-modeling studies

Computer-modeling studies hydrocarbons

Computer-modeling studies polycyclic aromatic

Contaminant-transport models study

Copolymerization donor-acceptor monomer pairs, model studie

Copolymerization model studies

Culture Models of the Corneal Epithelium and Reconstructed Cornea Equivalents for In Vitro Drug Absorption Studies

Cyclodextrins as Model Compounds to Study Hydrogen-Bonding Networks

Degradation studies simulation experiments modeling

Dispositional studies, experimental models

Ecdysteroids molecular modeling studies

Electrochemical mass-transfer studies, model

Electrochemical mass-transfer studies, model reactions used

Enediynes model studies

Enzyme model studies

Eulerian Model Evaluation Field Study

Experimental (model) studies

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Films model studies

Flow models study

Fluoride vitro model studies

Formalisms for the Explicit Inclusion of Electronic Polarizability in Molecular Modeling and Dynamics Studies

Free energy modeling computational studies

Functional models used to study dopamine receptor ligands

Fundamental Studies of Model Compounds

Galactose oxidase model studies

Gas-phase adsorption model studies

General Design of Chronic Toxicity Studies Carcinogenesis as a Model

Generic models for case studies

Genetic Models to Study Chemokine Biology in the Lung

Hydroisomerization Model Compound Studies

INDEX model studies

Interactive model milling study

Ionic polymers, model, morphological studies

Iron-sulfur proteins model studies

Kinetic modeling case studies

Kinetic study, modeling, Fischer-Tropsch

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Lignin model compound studies

Lung Model Selection for Drug Absorption Studies

Machine Learning Models for Predictive Studies

Mathematical Modeling Studies

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Mechanistic Insights from Model Studies

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Mechanistic studies and derivation of a model for the enantioselective step

Mesoscale modeling studies

Methylated model studies

Microfluidic Flow Modeling Study

Military Aircraft Model Studies

Mineralization models fluoride studies

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Model Studies - Structures and Reactions

Model Studies of Hydride-transfer Reactions

Model Studies of Migratory Insertion in the Ir System

Model Studies of Migratory Insertion in the Rh System

Model Studies of Oxidative Addition in the Rh system

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Model Study of Maoecrystal

Model Study via Chelation Control in the Aldol Reaction by Kalesse

Model Surface Studies

Model compound studies

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Model protein studies

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Model studies

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Model supported catalysts, support effects study

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Modeling studies electrostatic solvation free energies

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Models to Study Blood-Brain Barrier Function

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Neutron diffraction studies computer model

Nonlinear Regression Case Study Pharmacokinetic Modeling of a New Chemical Entity

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Our Research on Catechol Oxidase Models and Mechanistic Studies

Parametric modeling study of volatile nitrogen conversion to NO and N2O during biomass combustion

Photosystem model studies

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Potential Models to Study VZV Neuropathogenesis

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Ribosome molecular modeling studies

Select Spectroscopic Studies of Model Systems

Sewer Process Studies and Model Calibration

Situ STM Studies of Model Catalysts

Solvation energy models computational studies

Solvation studies polarized continuum model

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Studies and Models of Fracture Processes in Graphite

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Study Data Tabulation Model

Sugars model studies

Sulfur vulcanisation model studies

Superoxide dismutase model studies

Surfaces and Films for Model Catalytic Studies Using Surface Analysis Techniques

The Chemistry of Radical Polymerization model studies

The Model Study of Maoecrystal

The Model for Studying Surface Waves

The Purpose of Studying Model-Supported Metals

Theoretical and Modeling Studies on Diamond Nucleation

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Thermodynamic and Spectroscopic Studies of Synthetic Oligonucleotides as Model Compounds for DNA

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