scholarly journals An Adaptive Refined Grid Search Strategy for Assessing Operational Flexibility and Application on Refrigerant Selection

2021 ◽  
Author(s):  
Jiayuan Wang ◽  
Robin Smith ◽  
Lingyu Zhu
Keyword(s):  
Search Strategy ◽  
Molecular Design ◽  
Shape Reconstruction ◽  
Accurate Estimation ◽  
Feasible Region ◽  
Perturbation Scheme ◽  
Grid Search ◽  
Operational Flexibility ◽  
Refined Grid

A novel adaptive refined grid search strategy is developed for representative characterization of process feasible region boundaries and accurate estimation of its hypervolume. In particular, a linked list data structure adopted from the field of computer science is used to maintain the grid connectivity information. A uniform perturbation scheme is used to refine the search only near boundaries. The volumetric flexibility index FI_V is calculated directly from a summation of feasible hypercubes in the grid, without the need to apply shape reconstruction techniques. The proposed adaptive grid search strategy can capture complex region shapes with reduced sampling costs and without randomness for better reproducibility. Operational flexibility is optimized traditionally at a process scale. A case study on refrigerant selection is presented to demonstrated that the developed strategy could be combined within a computer-aided molecular design framework for operational flexibility optimization in molecular scale.

scholarly journals Synthesis and Theoretical Investigation Using DFT of 2,3-Diphenylquinoxaline Derivatives for Electronic and Photovoltaic Effects

2021 ◽  
Author(s):  
Dorota Zając ◽  
Dariusz Przybylski ◽  
Jadwiga Sołoducho
Keyword(s):  
Solar Cells ◽  
Acrylic Acid ◽  
Organic Semiconductors ◽  
Organic Solar Cells ◽  
Molecular Design ◽  
Low Cost ◽  
Design Synthesis ◽  
Semiconducting Properties ◽  
Homo Lumo

AbstractDeveloping effective and low‐cost organic semiconductors is an opportunity for the development of organic solar cells (OPV). Herein, we report the molecular design, synthesis and characterization of two molecules with D–A–D–A configuration: 2-cyano-3-(5-(8-(3,4-ethylenodioxythiophen-5-yl)-2,3-diphenylquinoxalin-5-yl)thiophen-2-yl)acrylic acid (6) and 2-cyano-3-(5-(2,3-diphenyl-8-(thiophen-2-yl)quinoxalin-5-yl)thiophen-2-yl)acrylic acid (7). Moreover, we investigated the structural, theoretical and optical properties. The distribution of HOMO/LUMO orbitals and the values of the ionization potential indicate good semiconducting properties of the compounds and that they can be a bipolar material. Also, the optical study show good absorption in visible light (λabs 380–550 nm). We investigate the theoretical optoelectronic properties of obtained compounds as potential materials for solar cells.

Molecular design and structural characterization of photoresponsive azobenzene-based polyamide units

2020 ◽  
Vol 180 ◽  
pp. 108501
Author(s):  
Marta Dudek ◽  
Ziemowit Pokładek ◽  
Marco Deiana ◽  
Katarzyna Matczyszyn
Keyword(s):  
Structural Characterization ◽  
Molecular Design

Characterization of the B*5002-Cw*0602-DRB1*0406-DQB1*0402 Haplotype: impact on the unrelated-bone marrow donor search strategy

2001 ◽  
Vol 57 (2) ◽  
pp. 163-166 ◽  
Author(s):  
H. Ansart-Pirenne ◽  
F. Dufossé ◽  
M. Duval ◽  
P. Cracco ◽  
M. Jambou ◽  
...  
Keyword(s):  
Bone Marrow ◽  
Search Strategy ◽  
Bone Marrow Donor

scholarly journals Characterization of Thermophysical Properties of Phase Change Materials Using Unconventional Experimental Technologies

Energies ◽  
2020 ◽  
Vol 13 (18) ◽  
pp. 4687
Author(s):  
Arnold Martínez ◽  
Mauricio Carmona ◽  
Cristóbal Cortés ◽  
Inmaculada Arauzo
Keyword(s):  
Thermal Properties ◽  
Phase Change ◽  
Thermophysical Properties ◽  
Phase Change Materials ◽  
Small Sample ◽  
Alternative Methods ◽  
Accurate Estimation ◽  
Inhomogeneous Materials ◽  
Scanning Calorimetry

The growing interest in developing applications for the storage of thermal energy (TES) is highly linked to the knowledge of the properties of the materials that will be used for that purpose. Likewise, the validity of representing processes through numerical simulations will depend on the accuracy of the thermal properties of the materials. The most relevant properties in the characterization of phase change materials (PCM) are the phase change enthalpy, thermal conductivity, heat capacity and density. Differential scanning calorimetry (DSC) is the most widely used technique for determining thermophysical properties. However, several unconventional methods have been proposed in the literature, mainly due to overcome the limitations of DSC, namely, the small sample required which is unsuitable for studying inhomogeneous materials. This paper presents the characterization of two commercial paraffins commonly used in TES applications, using methods such as T-history and T-melting, which were selected due to their simplicity, high reproducibility, and low cost of implementation. In order to evaluate the reliability of the methods, values calculated with the proposed alternative methods are compared with the results obtained by DSC measurements and with the manufacturer’s technical datasheet. Results obtained show that these non-conventional techniques can be used for the accurate estimation of selected thermal properties. A detailed discussion of the advantage and disadvantage of each method is given.

scholarly journals A photochemical determination of luminescence efficiency of upconverting nanoparticles

2019 ◽  
Vol 15 ◽  
pp. 2671-2677 ◽  
Author(s):  
Baptiste Amouroux ◽  
Clément Roux ◽  
Jean-Claude Micheau ◽  
Fabienne Gauffre ◽  
Christophe Coudret
Keyword(s):  
Near Infrared ◽  
Green Emission ◽  
Accurate Estimation ◽  
Luminescent Probes ◽  
Luminescence Efficiency ◽  
Visible Spectra ◽  
Precise Quantification ◽  
Infrared Excitation

Upconverting nanoparticles are a rising class of non-linear luminescent probes burgeoning since the beginning of the 2000’s, especially for their attractiveness in theranostics. However, the precise quantification of the light delivered remains a hot problem in order to estimate their impact on the biological medium. Sophisticated photophysical measurements under near infrared excitation have been developed only by few teams. Here, we present the first attempt towards a simple and cheap photochemical approach consisting of an actinometric characterization of the green emission of NaYF4:Yb,Er nanoparticles. Using the recently calibrated actinometer 1,2-bis(2,4-dimethyl-5-phenyl-3-thienyl)-3,3,4,4,5,5-hexafluoro-1-cyclopentene operating in the green region of the visible spectra, we propose a simple photochemical experiment to get an accurate estimation of the efficiency of these green-emitting “nanolamps”. The agreement of the collected data with the previous published results validates this approach.

Study on a New Series of DNA Dodecahedral Links

2011 ◽  
Vol 291-294 ◽  
pp. 1539-1542
Author(s):  
Yan Mei Yang ◽  
Jian Yong Di ◽  
Li Ping Du
Keyword(s):  
Molecular Design ◽  
Knot Invariant ◽  
Theoretical Characterization ◽  
Insight Into

A new methodology for understanding the construction of dodecahedral links has been developed on the basis of dodecahedron structure and DNA circles. Knots are interlaced cyclic structures while links are at least two cyclic structures mutually interlaced. A new series of DNA dodecahedral links have been given. By assigning an orientation to the links we analyze the knot invariant of these dodecahedral links. This study provides further insight into the molecular design, as well as theoretical characterization of the DNA catenanes.

scholarly journals Genome Size Estimation of Callipogon relictus Semenov (Coleoptera: Cerambycidae), an Endangered Species and a Korea Natural Monument

Insects ◽  
2021 ◽  
Vol 12 (2) ◽  
pp. 111
Author(s):  
Yun-Sang Yu ◽  
Soyeong Jin ◽  
Namjoon Cho ◽  
Jongok Lim ◽  
Cheol-Hak Kim ◽  
...  
Keyword(s):  
Endangered Species ◽  
Genome Size ◽  
Accurate Estimation ◽  
Size Estimation ◽  
Genome Size Evolution ◽  
Size Evolution ◽  
Longhorn Beetle ◽  
Natural Monument ◽  
First Time

We estimated the genome size of a relict longhorn beetle, Callipogon relictus Semenov (Cerambycidae: Prioninae)—the Korean natural monument no. 218 and a Class I endangered species—using a combination of flow cytometry and k-mer analysis. The two independent methods enabled accurate estimation of the genome size in Cerambycidae for the first time. The genome size of C. relictus was 1.8 ± 0.2 Gb, representing one of the largest cerambycid genomes studied to date. An accurate estimation of genome size of a critically endangered longhorned beetle is a major milestone in our understanding and characterization of the C. relictus genome. Ultimately, the findings provide useful insight into insect genomics and genome size evolution, particularly among beetles.

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