Synthesis, spectroscopic, electrochemical and computational studies of rhenium(i) tricarbonyl complexes based on bidentate-coordinated 2,6-di(thiazol-2-yl)pyridine derivatives

2017 ◽  
Vol 46 (29) ◽  
pp. 9605-9620 ◽  
Author(s):  
Tomasz Klemens ◽  
Katarzyna Czerwińska ◽  
Agata Szlapa-Kula ◽  
Slawomir Kula ◽  
Anna Świtlicka ◽  
...  
Keyword(s):  
Computational Studies ◽  
Pyridine Derivatives ◽  
Structure Modification ◽  
The Impact

The impact of structure modification of the 2,6-di(thiazol-2-yl)pyridine based ligand was investigated.

Effect of Piezoceramic Hysteresis in Passive and Hybrid Structural Acoustic Control

2001 ◽  
Author(s):  
M. Bulent Ozer ◽  
Thomas J. Royston
Keyword(s):  
System Performance ◽  
Finite Dimension ◽  
Computational Studies ◽  
Control Performance ◽  
Hysteresis Model ◽  
Describing Function ◽  
Simply Supported ◽  
Acoustic Control ◽  
The Impact ◽  
Structural Acoustic Control

Abstract Structural acoustic control via passive and hybrid electrical shunting of a piezoceramic wafer bonded onto the surface of a simply supported plate is investigated with emphasis on modeling and understanding the effect of piezoceramic nonlinearity on system performance. A nonlinear rate-independent finite-dimension Ishlinskii hysteresis model is experimentally identified for the PZT wafer by itself and then integrated into the coupled dynamic equations of the overall system consisting of the plate and electrically shunted PZT wafer. This model is then used to investigate the impact of PZT hysteresis on its structural acoustic control performance in passive and hybrid scenarios. A multi-term describing function representation of the Ishlinskii hysteresis model is formulated to aid in computational studies.

Synthesis, Characterization, Self-Assembly, Gelation, Morphology and Computational Studies of Alkynylgold(III) Complexes of 2,6-Bis(benzimidazol-2′-yl)pyridine Derivatives

2014 ◽  
Vol 20 (32) ◽  
pp. 9930-9939 ◽  
Author(s):  
King-Chin Yim ◽  
Elizabeth Suk-Hang Lam ◽  
Keith Man-Chung Wong ◽  
Vonika Ka-Man Au ◽  
Chi-Chiu Ko ◽  
...  
Keyword(s):  
Self Assembly ◽  
Computational Studies ◽  
Pyridine Derivatives

scholarly journals Image-based modelling of inhaler deposition during respiratory exacerbation

2020 ◽  
Author(s):  
Josh Williams ◽  
Jari Kolehmainen ◽  
Steve Cunningham ◽  
Ali Ozel ◽  
Uwe Wolfram
Keyword(s):  
Respiratory Diseases ◽  
Upper Airway ◽  
Patient Specific ◽  
Computational Studies ◽  
Healthy Male ◽  
Drug Deposition ◽  
Lower Airways ◽  
The One ◽  
The Impact ◽  
Female Lung Cancer

AbstractFor many of the one billion sufferers of respiratory diseases worldwide, managing their disease with inhalers improves their ability to breathe. Poor disease management and rising pollution can trigger exacerbations which require urgent relief. Higher drug deposition in the throat instead of the lungs limit the impact on patient’s symptoms. To optimise delivery to the lung, patient-specific computational studies of aerosol inhalation can be used. However in many studies, inhalation modelling does not represent an exacerbation, where the patient’s breath is much faster and shorter. Here we compare differences in deposition of inhaler particles in the airways of a healthy male, female lung cancer and child cystic fibrosis patient. We aimed to evaluate deposition differences during an exacerbation with image-based healthy and diseased patient models. We found that during an exacerbation, particles progressing to the lower airways were distributed similarly to those inhaled during healthy breathing, but fewer in quantity. Throat deposits were halved in the healthy patient compared to the diseased patients under extreme inhalation, due to changes in the detailed shape of the throat. Our results identify that the modelled upper airway must be patient-specific, and an exacerbating profile tested for optimal measurement of reliever inhaler deposition.

Surface Structure Modification of ZnO and the Impact on Electronic Properties

2016 ◽  
Vol 28 (20) ◽  
pp. 3893-3921 ◽  
Author(s):  
Robert M. Hewlett ◽  
Martyn A. McLachlan
Keyword(s):  
Surface Structure ◽  
Electronic Properties ◽  
Structure Modification ◽  
The Impact

scholarly journals Assessment of Indoor Air Quality in Buildings using CFD: A Brief Review

2019 ◽  
Vol 4 (5) ◽  
pp. 1154-1168 ◽  
Author(s):  
Venu Shree ◽  
Bhanu M. Marwaha ◽  
Pamita Awasthi
Keyword(s):  
Air Quality ◽  
Indoor Air Quality ◽  
Indoor Air ◽  
Indoor Environment ◽  
Indoor Air Pollution ◽  
Computational Studies ◽  
Being There ◽  
The Impact ◽  
Living Being ◽  
Indoor And Outdoor

The building provides shelter to live and most people spend their 85-90% time indoors. Therefore, it is quite important to ensure that the condition of the indoor environment is healthy for its living being. There are a number of methods to evaluate indoor air pollution of built spaces by performing experiments or doing it computationally. In this study, a review of computational studies carried out to evaluate the impact of different parameters like airflow pattern, indoor and outdoor contaminant concentrations etc., on indoor air quality (IAQ) of different type of buildings was done. Some commonly used software’s for the study of IAQ were also discussed.

scholarly journals The structural role of SARS-CoV-2 genetic background in the emergence and success of spike mutations: the case of the spike A222V mutation

2021 ◽  
Author(s):  
Tiziana Ginex ◽  
Clara Marco-Marín ◽  
Miłosz Wieczór ◽  
Carlos P. Mata ◽  
James M Krieger ◽  
...  
Keyword(s):  
Viral Infection ◽  
Point Mutation ◽  
Genetic Background ◽  
Specific Effect ◽  
Early Summer ◽  
Vaccine Effectiveness ◽  
Computational Studies ◽  
Neutralization Capacity ◽  
The Impact

The S:A222V point mutation, within the G clade, was characteristic of the 20E (EU1) SARS-CoV-2 variant identified in Spain in early summer 2020. This mutation has now reappeared in the Delta subvariant AY.4.2, raising questions about its specific effect on viral infection. We report combined serological, functional, structural and computational studies characterizing the impact of this mutation. Our results reveal that S:A222V promotes an increased RBD opening and slightly increases ACE2 binding as compared to the parent S:D614G clade. Finally, S:A222V does not reduce sera neutralization capacity, suggesting it does not affect vaccine effectiveness.

Insights into the Structural Variations in SmNb1-xTaxO4 and HoNb1-xTaxO4¬¬ combined Experimental and Computational Studies

2021 ◽  
Author(s):  
Bryce Mullens ◽  
Maxim Avdeev ◽  
Helen E. A. Brand ◽  
Subrata Mondal ◽  
Ganapathy Vaitheeswaran ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Resolution ◽  
Powder Diffraction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Computational Studies ◽  
Structural Variations ◽  
Functional Theory ◽  
The Impact ◽  
Ta Doping

The impact of Ta doping on two orthoniobates SmNbO4 and HoNbO4 has been studied using a combination of high-resolution powder diffraction and Density-Functional Theory calculations. In both ANb1-xTaxO4 (A =...

Design and in silico Evaluation of Some Pyridine Derivatives for Antihypertensive Activity

2021 ◽  
Vol 6 (3) ◽  
pp. 217-221
Author(s):  
A. Gunjal ◽  
S. Katti
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Antihypertensive Activity ◽  
Computational Studies ◽  
Pyridine Derivatives ◽  
Pharmacological Profile ◽  
Dihydropyridine Derivatives

A novel series of 2,4,6-trisubstituted 1,4-dihydropyridine derivatives was designed and utilized for the computational studies for predicting absorption, distribution metabolism, elimination (ADME), pharmacological profile, toxicity and molecular docking of these derivatives. Some of the derivatives were found to have significant antihypertensive activity without toxicity.

Piezoceramic Hysteresis in the Adaptive Structural Vibration Control Problem

2000 ◽  
Author(s):  
Soon-Hong Lee ◽  
M. Bulent Ozer ◽  
Thomas J. Royston
Keyword(s):  
Vibration Control ◽  
Experimental Studies ◽  
Structural Vibration ◽  
Computational Studies ◽  
Control Performance ◽  
Hysteresis Model ◽  
Describing Function ◽  
Structural Vibration Control ◽  
Hybrid Actuation ◽  
The Impact

Abstract Structural vibration control via passive electrical shunting and active (hybrid) actuation of a piezoceramic wafer bonded onto the surface of a simply supported beam is investigated with emphasis on modeling and understanding the effect of piezoceramic nonlinearity on system performance. A nonlinear rate-independent hysteresis model, the Maxwell resistive-capacitor (MRC) model, is experimentally identified for the PZT wafer by itself and then integrated into the coupled dynamic equations of the overall system consisting of the beam and electrically shunted PZT wafer. Experimental studies of the system validate the theoretical model. This model is then used to investigate the impact of PZT hysteresis on its vibration control performance in passive and hybrid scenarios that have been optimized based on a linear system assumption. A multi-term describing function representation of the MRC hysteresis model is formulated to aid in computational studies.

Sign in / Sign up

Export Citation Format

Share Document