Accurate design of hollow/tubular porous g-C3N4 from melamine-cyanuric acid supramolecular prepared with mechanochemical method

2021 ◽  
Vol 411 ◽  
pp. 128400
Author(s):  
Hongyun Niu ◽  
Weijia Zhao ◽  
Hongzhou Lv ◽  
Yongliang Yang ◽  
Yaqi Cai
Keyword(s):  
Cyanuric Acid ◽  
Mechanochemical Method ◽  
Accurate Design

Density functional theory, Comparative vibrational spectroscopic studies, HOMO-LUMO, and NBO analysis of Trichloro isocyanuric acid and Trithio cyanuric acid

2015 ◽  
Vol 8 (3) ◽  
pp. 2197-2221
Author(s):  
Theraviyum Chithambarathanu ◽  
M. Darathi ◽  
J. DaisyMagdaline ◽  
S. Gunasekaran
Keyword(s):  
Density Functional ◽  
Cyanuric Acid ◽  
Nbo Analysis ◽  
Basis Set ◽  
Potential Energy Distribution ◽  
Point Energy ◽  
Isocyanuric Acid ◽  
Ft Ir ◽  
Homo Lumo ◽  
Ft Raman

The molecular vibrations of Trichloro isocyanuric acid (C3Cl3N3O3) and Trithio cyanuric acid (C3H3N3S3) have been investigated in polycrystalline sample at room temperature by Fourier Transform Infrared (FT-IR) and FT-Raman spectroscopies in the region 4000-450 cm-1 and 4000-50 cm-1 respectively, which provide a wealth of structural information about the molecules. The spectra are interpreted with the aid of normal co-ordinate analysis following full structure optimization and force field calculations based on density functional theory   (DFT) using standard B3LYP / 6-311++ G (d, p) basis set for investigating the structural and spectroscopic properties. The vibrational frequencies are calculated and the scaled values are compared with experimental FT-IR and FT-Raman spectra. The scaled theoretical wave numbers shows very good agreement with experimental ones. The complete vibrational assignments are performed on the basis of potential energy distribution (PED) of vibrational modes, calculated with scaled quantum (SQM) method. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that change in electron density (ED) in σ* and π* anti-bonding orbitals and second order delocalization   energy (E2) confirm the occurrence of Intra molecular Charge Transfer (ICT) within the molecule. The thermodynamic properties like heat capacity, entropy, enthalpy and zero point energy have been calculated for the molecule. The frontier molecular orbitals have been visualized and the HOMO-LUMO energy gap has been calculated. The Molecular Electrostatic Potential (MEP) analysis reveals the sites for electrophilic attack and nucleophilic reactions in the molecule.

Properties of nanocomposites based on isotactic polypropylene and high-pressure polyethylene with metal-containing nanofillers

2020 ◽  
pp. 59-64
Author(s):  
N. I. Kurbanova ◽  
◽  
T. M. Gulieva ◽  
N. Ya. Ischenko ◽  
◽  
...  
Keyword(s):  
High Pressure ◽  
Synergistic Effect ◽  
Polymer Matrix ◽  
Isotactic Polypropylene ◽  
Rheological Parameters ◽  
Mechanochemical Method ◽  
X Ray ◽  
Effect Of Additives ◽  
High Pressure Polyethylene ◽  
Properties Of Composites

The effect of additives of nanofillers (NF) containing nanoparticles (NP) of copper oxide, stabilized by a polymer matrix of maleized polyethylene (MPE), obtained by the mechanochemical method, on the properties of composites based on isotactic polypropylene (PP) and high-pressure polyethylene (PE) was studied by X-ray phase (XRD) and thermogravimetric (TGA) analyzes. The enhancement of strength, deformation, and rheological parameters, as well as the thermo-oxidative stability of the obtained nanocomposites was revealed, which, apparently, is due to the synergistic effect of the interaction of copper-containing nanoparticles with anhydride groups of MPE. It is shown that nanocomposites based on PP/PE/NF can be processed both by pressing and injection molding and extrusion, which expands the scope of its application.

Kinetics and mechanisms of non-isothermal polymerization of N,N′-bismaleimide-4,4′-diphenylmethane with cyanuric acid

2021 ◽  
Vol 697 ◽  
pp. 178872
Author(s):  
Quoc-Thai Pham ◽  
Wan-Chi Ni ◽  
Anh Ngoc Tram Mai ◽  
Chorng-Shyan Chern
Keyword(s):  
Cyanuric Acid

scholarly journals Electrical tunability of terahertz nonlinearity in graphene

2021 ◽  
Vol 7 (15) ◽  
pp. eabf9809
Author(s):  
Sergey Kovalev ◽  
Hassan A. Hafez ◽  
Klaas-Jan Tielrooij ◽  
Jan-Christoph Deinert ◽  
Igor Ilyakov ◽  
...  
Keyword(s):  
Electric Fields ◽  
Quantitative Agreement ◽  
Terahertz Frequency ◽  
Frequency Range ◽  
Single Cycle ◽  
Terahertz Frequency Range ◽  
Third Harmonic ◽  
Accurate Design ◽  
Electronic Signal Processing ◽  
Ultrahigh Frequencies

Graphene is conceivably the most nonlinear optoelectronic material we know. Its nonlinear optical coefficients in the terahertz frequency range surpass those of other materials by many orders of magnitude. Here, we show that the terahertz nonlinearity of graphene, both for ultrashort single-cycle and quasi-monochromatic multicycle input terahertz signals, can be efficiently controlled using electrical gating, with gating voltages as low as a few volts. For example, optimal electrical gating enhances the power conversion efficiency in terahertz third-harmonic generation in graphene by about two orders of magnitude. Our experimental results are in quantitative agreement with a physical model of the graphene nonlinearity, describing the time-dependent thermodynamic balance maintained within the electronic population of graphene during interaction with ultrafast electric fields. Our results can serve as a basis for straightforward and accurate design of devices and applications for efficient electronic signal processing in graphene at ultrahigh frequencies.

scholarly journals Effects of thermal treatments on characteristics and morphological variations in the deposits of urea-SCR systems

2021 ◽  
Author(s):  
Sadashiva Prabhu S ◽  
Kapilan Natesan ◽  
Nagaraj Shivappa Nayak
Keyword(s):  
Cyanuric Acid ◽  
Catalytic Reduction ◽  
Morphological Changes ◽  
Water Solution ◽  
Slight Variation ◽  
Gravimetric Analysis ◽  
Oxides Of Nitrogen ◽  
Deposit Formation ◽  
X Ray ◽  
Exhaust Gases

AbstractSelective catalytic reduction (SCR) systems are employed by automobile manufacturers for the abatement of environmental pollutants like oxides of nitrogen (NOx) emitted from exhaust gases of diesel engines. In SCR, the urea-water solution (UWS) is injected to exhaust gases in the form of a spray to generate the reducing agent NH3. Deposit formation at lower temperatures is a major concern with this technology. The deposits not only create backpressure but also leak NH3 to the environment as they deplete. It is very important to know the depletion characteristics of deposits formed at lower temperatures in order to assess the NH3 leakage to the environment when the engine exhaust gases attain higher temperatures. In the present work, deposits formed at a low-temperature range of 150–200°C for continuous run along with UWS injection were investigated. Additionally, they were aged at 300°C in the absence of UWS to check the variation in characteristics with the rise of temperature. By gravimetric analysis, it is inferred that the deposits formed at higher pre-age temperatures are less prone to depletion as the temperature increases. The elemental analysis using energy-dispersive X-ray spectroscopy (EDX) indicates slight variation in carbon, nitrogen and oxygen compositions for all the pre-age conditions. As an extended study, the byproducts at pre-age and post-age conditions were investigated through X-ray diffraction (XRD). The compounds like cyanuric acid (CYA) and biuret were not observed when pre-age samples were aged at 300°C. Instead, the compounds like ammelide, ammeline, triuret and melamine were observed. Scanning electron microscope (SEM) study revealed morphological changes in both pre-age and post-age samples. Further, the crystallinity variations were also observed for the changes in the heating cycles during deposit formation. The gravimetric analysis of deposits in pre-age and post-age conditions helps in predicting the amount of deposits for transient load cycles.

scholarly journals Using Mixed Reality (MR) to Improve On-Site Design Experience in Community Planning

2021 ◽  
Vol 11 (7) ◽  
pp. 3071
Author(s):  
Yuze Dan ◽  
Zhenjiang Shen ◽  
Yiyun Zhu ◽  
Ling Huang
Keyword(s):  
Mixed Reality ◽  
3D Visualization ◽  
Community Planning ◽  
Virtual Design ◽  
Design Decisions ◽  
Accurate Design ◽  
Design Support System ◽  
Site Design ◽  
Intuitive Design ◽  
Design Objects

In recent years, designing in existing environments has been consistently emphasized in community planning. However, practicing such on-site design is not easy for designers, because the current technical conditions do not allow virtual design objects into real environments for 3D visualization and interaction. Thus, designers’ intuitive design perceptions, accurate design judgments, and convenient design decisions are hardly supported. This paper explores the possibilities of using mixed reality (MR) technology to improve designers’ on-site design experiences in community planning. For this, we introduced an MR design support system (MR-DSS) for the interactive on-site 3D visualization of virtual design objects. With the MR-DSS, we performed a design experiment with sixteen participants in a typical on-site design scene of community planning. The results showed that the MR technology could provide designers with intuitive design perceptions, accurate design judgments, and convenient design decisions, thus effectively improving their on-site design experiences.

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