scholarly journals Modeling Dendrimers Charge Interaction in Solution: Relevance in Biosystems

2014 ◽  
Vol 2014 ◽  
pp. 1-10 ◽  
Author(s):  
Domenico Lombardo
Keyword(s):  
Structural Properties ◽  
Electrostatic Interaction ◽  
Interaction Potential ◽  
Biomedical Application ◽  
Specific Interaction ◽  
Great Part ◽  
Molecular Organization ◽  
Suitable Model ◽  
Wide Range ◽  
Charge Interaction

Dendrimers are highly branched macromolecules obtained by stepwise controlled, reaction sequences. The ability to be designed for specific applications makes dendrimers unprecedented components to control the structural organization of matter during the bottom-up synthesis of functional nanostructures. For their applications in the field of biotechnology the determination of dendrimer structural properties as well as the investigation of the specific interaction with guest components are needed. We show how the analysis of the scattering structure factorS(q), in the framework of current models for charged systems in solution, allows for obtaining important information of the interdendrimers electrostatic interaction potential. The finding of the presented results outlines the important role of the dendrimer charge and the solvent conditions in regulating, through the modulation of the electrostatic interaction potential, great part of the main structural properties. This charge interaction has been indicated by many studies as a crucial factor for a wide range of structural processes involving their biomedical application. Due to their easily controllable properties dendrimers can be considered at the crossroad between traditional colloids, associating polymers, and biological systems and represent then an interesting new technological approach and a suitable model system of molecular organization in biochemistry and related fields.

The relationship between internal supply chain structure and operational performance: survey results from Japanese manufacturers

2021 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Mikihisa Nakano ◽  
Kazuki Matsuyama
Keyword(s):  
Supply Chain ◽  
Structural Properties ◽  
Operations Management ◽  
Chain Structure ◽  
Operational Performance ◽  
Equation Modeling ◽  
Content Type ◽  
Wide Range ◽  
Supply Chain Structure ◽  
The Relationship

Purpose The purpose of this paper is to discuss the roles of a supply chain management (SCM) department. To achieve that, this study empirically examines the relationship between internal supply chain structure and operational performance, using survey data collected from 108 Japanese manufacturers. Design/methodology/approach Based on a literature review of not only organizational theory but also other fields such as marketing, logistics management, operations management and SCM, this study focused on two structural properties, formalization and centralization and divided operational performance to firm-centric efficiency and customer-centric responsiveness. To examine the analytical model using these dimensions, this study conducted a structural equation modeling. Findings The correlation between centralization of operational tasks and centralization of strategic tasks, the impacts of centralization of both tasks on formalization and the effect of formalization on responsiveness performance were demonstrated. In addition, the reasons for formalization not positively influencing efficiency performance were explored through follow-up interviews. Practical implications Manufacturers need to formalize, as much as possible, a wide range of SCM tasks to realize operational excellence. To establish such formalized working methods, it is effective to centralize the authorities of both operational and strategic tasks in a particular department. In addition, inefficiency due to strict logistics service levels is a problem that all players involved in the supply chain of various industries should work together to solve. Originality/value The theoretical contribution of this study is that the authors established an empirical process that redefined the constructs of formalization and centralization, developed these measures and examined the impacts of these structural properties on operational performance.

scholarly journals Surface Characterization of Carbonaceous Materials Using Inverse Gas Chromatography: A Review

Electrochem ◽  
2020 ◽  
Vol 1 (4) ◽  
pp. 367-387
Author(s):  
Fatemeh Gholami ◽  
Martin Tomas ◽  
Zahra Gholami ◽  
Somayeh Mirzaei ◽  
Mohammadtaghi Vakili
Keyword(s):  
Gas Chromatography ◽  
Surface Characterization ◽  
Inverse Gas Chromatography ◽  
Specific Interaction ◽  
Bet Surface Area ◽  
Practical Reasons ◽  
Carbonaceous Materials ◽  
Wide Range ◽  
Separation Media ◽  
Carbon Based

It is essential to understand the adsorption of guest molecules on carbon-based materials for both theoretical and practical reasons. It is crucial to analyze the surface properties of carbon-based materials with a wide range of applications (e.g., catalyst supports, hydrogen storage, sensors, adsorbents, separation media, etc.). Inverse gas chromatography (IGC) as a powerful and sensitive technique can be used to characterize the surface physicochemical properties (i.e., Brunauer-Emmett-Teller (BET) surface area, surface energy heterogeneity, heat of adsorption, specific interaction of adsorption, work of cohesion, glass transition temperatures, solubility, and so forth) of various types of materials such as powders, films, and fibers. In this review, the principles, common methods, and application of IGC are discussed. In addition, the examples of various experiments developed for the IGC to characterize the carbonaceous materials (such as carbon nanotubes, graphite, and activated carbon) are discussed.

Systematic evaluation of pH and thermoresponsive poly(n-isopropylacrylamide-chitosan-fluorescein) microgel

e-Polymers ◽  
2017 ◽  
Vol 17 (5) ◽  
pp. 399-408 ◽  
Author(s):  
Pedro Hernández ◽  
Armando Lucero-Acuña ◽  
Cindy Alejandra Gutiérrez-Valenzuela ◽  
Ramón Moreno ◽  
Reynaldo Esquivel
Keyword(s):  
Biomedical Application ◽  
Systematic Evaluation ◽  
Molar Ratio ◽  
Solution Temperature ◽  
Stimuli Responsive ◽  
Scanning Calorimetry ◽  
Molar Ratios ◽  
Stimuli Responsive Polymers ◽  
Wide Range ◽  
Low Molecular Weight Chitosan

AbstractThe interesting properties of stimuli-responsive polymers lead to a wide range of possibilities in design and engineering of functional material for the biomedical application. A systematic approach focused on the evaluation of the physical properties of multiresponse (pH and temperature) PNIPAM was reported in this work. The effect of three different molar ratios of poly(n-isopropylacrylamide): chitosan (1:49, 1:99 and 1:198) were evaluated and labeled correspondingly as PC1F, PC2F, and PC3F. An increase in the lower critical solution temperature (LCST) of sample PC1F (34°C) was observed by differential scanning calorimetry (DSC). The presence of low molecular weight chitosan (LMWC) full-interpenetrating polymer (Full-IPN) segments in poly(n-isopropylacrylamide) was confirmed by Fourier-transform infrared spectroscopy (FT-IR). The hydrogel’s water capture was analyzed by two models of swelling, the power law model and a model that considers the relaxation of polymeric chains of the hydrogel, finding good correlations with experimental data in both cases. Sample PC3F resulted with higher swellability, increasing the weight of the hydrogel around seven times. Hydrogel pH-sensibility was confirmed placing the samples at different pH environments, with an apparent increase in swellability for acidic conditions, confirming the highest swellability for sample PC3F, due to hydrogen bonds boosted by chitosan high molar ratio. Based on these results, the hydrogel obtained has potential as a thermo-pH triggered hydrogel in drug delivery applications.

Modification of the MPC Omega Model to Predict Primary and Tertiary Creep

2019 ◽  
Author(s):  
Mohammad Shafinul Haque
Keyword(s):  
Creep Deformation ◽  
Work Hardening ◽  
Primary Creep ◽  
Deformation Curve ◽  
Tertiary Creep ◽  
Suitable Model ◽  
Hyperbolic Tangent ◽  
Natural Logarithm ◽  
Wide Range ◽  
Omega Model

Abstract The MPC Omega model has become popular in recent years for the prediction of creep deformation. Successful predictions of the tertiary creep for a wide range of materials are available. The Omega model relates the strain as a linear function of the natural logarithm of strain-rate. It is assumed that the primary creep is a short-lived phenomenon and can be neglected. The Omega model is unable to predict the primary creep deformation. Often primary creep is a long-lived phenomenon and cannot be neglected. A mathematical modification can be performed to incorporate the primary creep curve in the Omega model. A common approach is by adding a work hardening function to the original constitutive model. Approaches using power, or exponential, or logarithmic work-hardening function are available. However, it is difficult to discern which function is the best for accurate prediction. In this study, the Omega model is modified to predict the primary and tertiary creep deformation curve by adding a hyperbolic tangent work hardening function. A metamodel incorporating the four modified Omega sub-models (power, exponential, logarithmic and hyperbolic tangent) is developed. The metamodel enables the determination of the most suitable model for a given material and avoids the force fit of a preselected model. Short, medium, and long-term creep deformation data for alloy P91 (pipe) and G91 (plate) at two isotherms of 600°C and 650°C are used to calibrate the metamodel. The data include five stress levels ranging from 70 to 160 MPa including creep life from 233 to 1.1 × 105 hrs. A detail calibration process is provided. A numerical analysis is performed to compare the four submodels. It is observed that the selection of the most suitable function depends on the loading condition and material properties. Based on the analysis, a recommendation to select the suitable work-hardening function to predict the primary and tertiary creep deformation curve is presented.

A Model for the Coupled Lift and Drag on a Circular Cylinder

2003 ◽  
Author(s):  
Ali H. Nayfeh ◽  
Farouk Owis ◽  
Muhammad R. Hajj
Keyword(s):  
Circular Cylinder ◽  
Stokes Equations ◽  
Quadratic Function ◽  
Phase Relations ◽  
Suitable Model ◽  
Van Der Pol ◽  
Spectral Moments ◽  
Drag Coefficients ◽  
Wide Range ◽  
Lift And Drag

The time-varying coupled lift and drag coefficients acting on a circular cylinder are modeled. Data used for the model are obtained by numerically solving the unsteady Reynolds-Averaged Navier Stokes equations over a wide range of Reynolds numbers. Using spectral moments, we determine the frequency components in the lift and drag coefficients and their phase relations. Using a perturbation technique, we obtain approximate solutions of both the van der Pol and Rayleigh equations. By fitting the amplitude and phase relations, we find that the van der Pol equation is the suitable model for the lift. The Rayleigh equation fails to give the correct phase relation. Because the major frequency in the drag component is twice that of the lift, the drag component is modeled as a quadratic function of the lift. Through analysis with higher-order spectral moments, the correct quadratic relation of the lift that yields the drag is determined. The model and results presented here are a first step in the development of a reduced-order model for vortex-induced vibrations, which includes the motions of the cylinder.

scholarly journals The Spatial and Social Patterning of Property and Violent Crime in Toronto Neighbourhoods: A Spatial-Quantitative Approach

2019 ◽  
Vol 8 (1) ◽  
pp. 51 ◽  
Author(s):  
Lu Wang ◽  
Gabby Lee ◽  
Ian Williams
Keyword(s):  
Violent Crime ◽  
Property Crime ◽  
Criminal Activity ◽  
Ordinary Least Squares ◽  
Crime Rates ◽  
Individual Characteristics ◽  
Suitable Model ◽  
Similar Distribution ◽  
Wide Range ◽  
The City

Criminal activities are often unevenly distributed over space. The literature shows that the occurrence of crime is frequently concentrated in particular neighbourhoods and is related to a variety of socioeconomic and crime opportunity factors. This study explores the broad patterning of property and violent crime among different socio-economic stratums and across space by examining the neighbourhood socioeconomic conditions and individual characteristics of offenders associated with crime in the city of Toronto, which consists of 140 neighbourhoods. Despite being the largest urban centre in Canada, with a fast-growing population, Toronto is under-studied in crime analysis from a spatial perspective. In this study, both property and violent crime data sets from the years 2014 to 2016 and census-based Ontario-Marginalisation index are analysed using spatial and quantitative methods. Spatial techniques such as Local Moran’s I are applied to analyse the spatial distribution of criminal activity while accounting for spatial autocorrelation. Distance-to-crime is measured to explore the spatial behaviour of criminal activity. Ordinary Least Squares (OLS) linear regression is conducted to explore the ways in which individual and neighbourhood demographic characteristics relate to crime rates at the neighbourhood level. Geographically Weighted Regression (GWR) is used to further our understanding of the spatially varying relationships between crime and the independent variables included in the OLS model. Property and violent crime across the three years of the study show a similar distribution of significant crime hot spots in the core, northwest, and east end of the city. The OLS model indicates offender-related demographics (i.e., age, marital status) to be a significant predictor of both types of crime, but in different ways. Neighbourhood contextual variables are measured by the four dimensions of the Ontario-Marginalisation Index. They are significantly associated with violent and property crime in different ways. The GWR is a more suitable model to explain the variations in observed property crime rates across different neighbourhoods. It also identifies spatial non-stationarity in relationships. The study provides implications for crime prevention and security through an enhanced understanding of crime patterns and factors. It points to the need for safe neighbourhoods, to be built not only by the law enforcement sector but by a wide range of social and economic sectors and services.

Control of the Mesoscopic Organization of Conjugated Thiophene Oligomers, Induced by Self-Assembly Properties

1993 ◽  
Vol 328 ◽  
Author(s):  
Francis Garnier ◽  
A. Yassar ◽  
R. Hajlaoui ◽  
G. Horowitz ◽  
F. Deloffre
Keyword(s):  
Structural Properties ◽  
Organic Semiconductors ◽  
Self Assembly ◽  
Field Effect Transistors ◽  
Charge Carrier Mobility ◽  
Molecular Engineering ◽  
Molecular Organization ◽  
Conjugated Oligomers ◽  
Planar Molecules ◽  
Mesoscopic Level

ABSTRACTConjugated oligomers form a fascinating class of molecular semiconductors, which open the perspective of control of electronic and structural properties through the variation of their chemical structure. For analysing the correlation between charge transport and structural properties, sexithiophene, 6T, was substituted by hexyl groups, both on the terminal α positions (α,ωDH6T) and as pendant groups in β position (β,β′DH6T). Structural characterizations by X-ray diffraction show that vacuum evaporated thin films of 6T and α,ωDH6T consist of layered structure in a monoclinic arrangement, with all-planar Molecules standing on the substrate, and that a much longer range ordering is observed when passing from 6T to α,ωDH6T, evidencing a large increase of molecular organization at the mesoscopic level. Electrical characterizations also indicate a significant enhancement of anisotropy of conductivity, with a ratio of 120 in favor of the conductivity along the stacking axis for α,ωDH6T. The charge carrier mobility, measured on field-effect transistors fabricated from these conjugated oligomers, also shows a large increase by a factor of 25 when passing from 6T to α,ωDH6T, and reaches a value close to 10-1cm2V-1s-1. In contrast, ββ′DH6T presents very low conductivity and mobility. These observations are attributed to the self-assembly properties brought by alkyl groups in α,ω position, and confirm the large potential of molecular engineering of organic semiconductors.

The Processing of LC Thermosets in Orienting External Fields

1996 ◽  
Vol 425 ◽  
Author(s):  
Hilmar Körner ◽  
Atsushi Shiota ◽  
Christopher K. Ober
Keyword(s):  
Liquid Crystals ◽  
Data Storage ◽  
Liquid Crystalline ◽  
Polymeric Materials ◽  
Optical Filters ◽  
Mechanical Anisotropy ◽  
Molecular Organization ◽  
External Fields ◽  
Wide Range ◽  
Structural Applications

Liquid crystals may possess macroscopically aligned structural, electrical and optical properties when oriented in external fields which leads to a wide range of applications including optical filters, displays, and data storage devices. Combining the properties of thermosets [1, 2] with the properties of liquid crystals (LC) is a logical step towards creating new materials. The development of liquid crystalline thermosets (LCT) has been motivated by their potential use in structural applications and the need for more adaptable polymeric materials with tunable strength and stiffness as well as tailored mechanical anisotropy. It is known that mechanical properties of conventional thermosets are determined by many factors including curing agent, filler, degree of cure, crosslink density, glass transition temperature, and accelerator. In LCT's all of these factors will ultimately be controlled by the both the molecular organization and orientation of the LC phase.

scholarly journals New Ligands and New Insights for Vitamin D Receptor from Charge Density

2014 ◽  
Vol 70 (a1) ◽  
pp. C966-C966
Author(s):  
Maura Malińska ◽  
Andrzej Kutner ◽  
Krzysztof Woźniak
Keyword(s):  
Vitamin D ◽  
Hydrogen Bonds ◽  
Charge Density ◽  
Interaction Energy ◽  
Vitamin D Receptor ◽  
Electrostatic Interaction ◽  
Interaction Energies ◽  
Average Strength ◽  
Vitamin D Analogs ◽  
Wide Range

Vitamin D protective effects result from its role as a nuclear transcription factor that regulates cell growth, differentiation, and a wide range of cellular mechanisms crucial to the development and progression of cancer.[1] Many academic investigators and pharmaceutical companies try to develop calcitriol analogs that exhibit equal or even increased anti-proliferative activity while exhibiting a reduced tendency to cause hypercalcemia. Analysis of 24 Vitamin D analogs bearing similar molecular structures with a complex of a Vitamin D Receptor (VDR) enabled the design of new agonists (TB1, TB2, TB3 and TB4). Undertaken approach was to minimize the electrostatic interaction energies available after the reconstruction of charge density with the aid of the pseudoatom databank (UBDB[2]). Comprehensive studies revealed 29 residues crucial for agonist binding. Trp286, which is specific to VDR among the representatives of the Nuclear Receptor Family, plays the crucial role of positioning the ligand forming dispersive interactions, mostly C-H...π, with an average strength of -4 kcal mol-1. The ligand binding pocket is primarily composed of hydrophobic residues, however there are 6 hydrogen bonds characteristic for all the ligands. They electrostatic interaction energies strongly contribute to the total interaction energy, with an average strength of -8, -19, -11 and -12 kcal mol-1 for hydrogen bonds to Ser237, Arg274, Ser278 and Tyr143. The aliphatic chain of the Vitamin D analogs adopt an extended conformation and the 25-hydroxyl group is hydrogen bonded to His305 and His397 with electrostatic interaction energies of -13 and -11 kcal mol-1. The geometries of complexes of the proposed ligand with VDR were obtained by the docking procedure implemented in Autodock4.3[3]. New agonsits form all mentioned before interactions with VDR. The final results of electrostatic interaction energy for TB1 and TB2 are -153 and -120 kcal mol-1, and this results are the smallest among all studied Vitamin D analogs.

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