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2022 AIChE Annual Meeting

作者： Lee, Suhyun Choi, Woong Kim, Jae Hyung Hwang, Yun Jeong Na, Jonggeol Ewha Womans University School of Chemical Engineering and Materials Science Korea Republic of Ewha Womans University Graduate program in System Health Science and Engineering Korea Republic of Clean Energy Research Center Korea Institute of Science and Technology Korea Republic of Seoul National University School of Chemistry Korea Republic of Korea Republic of Ewha Womans University Dept. of Chemical Engineering & Material science Advanced Manufacturing Systems Laboratory Korea Republic of

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Dielectric Modulation of Two-Dimensional Dipolar materials

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Physical Review Letters 2019年第9期123卷 096101-096101页

作者： Ziwei Wang Erik Luijten Graduate Program in Applied Physics Northwestern University Evanston Illinois 60208 USA Departments of Materials Science & Engineering Engineering Sciences & Applied Mathematics and Physics & Astronomy Northwestern University Evanston Illinois 60208 USA

Spontaneous pattern formation plays an important role in a wide variety of natural phenomena and materials systems. A key ingredient for the occurrence of modulated phases is the presence of competing interactions, generally of different physical origins. We demonstrate that in dipolar films, a prototypical system for pattern formation, patterns can be induced by dielectric effects alone. A rich phase diagram arises, where striped and circular morphologies emerge with geometric properties that can be controlled through variation of particle shape and substrate permittivity or permeability. These effects are particularly enhanced by metamaterial substrates.

关键词： Classical statistical mechanics Dielectrics Electric polarization Pattern formation 2-dimensional systems Interfaces Monte Carlo methods

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Stabilization of hydroxyl-terminated silanes in porous silicon for in-situ DNA synthesis

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Physica Status Solidi (C) Current Topics in Solid State Physics 2011年第6期8卷 1851-1855页

作者： Lawrie, Jenifer L. Weiss, Sharon M. Interdisciplinary Graduate Program in Materials Science Vanderbilt University Nashville TN United States Department of Electrical Engineering and Computer Science Vanderbilt University Nashville TN United States

Passivation of porous silicon sensors is a critical issue for achieving high sensitivity and selectivity toward biomolecule targets that may be detected in complex physiologic solution. Without appropriate passivation, degradation of the porous silicon matrix inhibits the repeatability of optical measurements and limits applications in complex media. In this work, we present a method for stabilizing TEOS-HBA monolayers in porous silicon. Annealing of the silane at 200°C for 16 hours, followed by a deionized water wash for a minimum of one hour, results in a porous silicon surface that is highly stable in a number of solvents. Annealing improves cross-linking of surface-attached silane molecules for added stability, and hydrolyzing facilitates removal of weakly bound multilayers. This surface treatment procedure is of considerable interest in applications such as DNA synthesis where hydroxyl functionality is critical and a thick silane surface coating is not desired. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

关键词： Passivation

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Fabrication and photocatalytic activity of TiO2 composite membranes via simultaneous electrospinning and electrospraying process

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Journal of Environmental sciences 2018年第10期30卷 13-24页

作者： Taddao Pahasup-anan Kowit Suwannahong Wipada Dechapanya Ratthapol Rangkupan International Program in Hazardous Substance and Environmental Management Graduate School Chulalongkorn UniversityBangkok 10330Thailand Center of Excellence on Hazardous Substance Management (HSM) Bangkok 10330 Thailand Department of Public Health Faculty of Public Health Western UniversityKanchanaburi 71170 Thailand Department of Chemical Engineering Faculty of Engineering Ubonratchathani UniversityUbonratchathani 34190 Thailand Metallurgy and Materials Science Research Institute Chulalongkorn University Bangkok 10330 Thailand Nanotec-CU Center of Excellence on Food and Agriculture Chulalongkorn UniversityBangkok 10330 Thailand

In present study, a simultaneous electrospinning and electrospraying（SEE） process was employed to produce microclusters of TiO2 nanoparticles and interlock them in nanofibrous network. The photocatalytic composite membranes（PCMs） were fabricated by electrospraying TiO2 nanoparticle suspension into microcluster form that dispersed and entrapped within nylon-6 electrospun fiber membrane. Three PCMs membrane with TiO2 content of 52.0, 83.6,and 91.7 wt.% were successfully fabricated. The membrane consisted of TiO2 microclusters,ranging in sizes from around 0.3 to 10 μm, distributed uniformly within the nylon-6 nanofibrous network. PCMs photocatalytic activity against Methylene Blue（MB） in aqueous solution showed more than 98% MB removal efficiency after 120 min of photocatalytic oxidation（PCO） for all PCMs. For PCM with the highest TiO2 content tested for 5 PCO cycles, it was found that most of their TiO2 content remained incorporated within the nanofibrous structure. The concept of nanoparticles clusters entrapment with SEE fabrication employed here provide a simple and effective method for reducing detachment of nanostructure phase from nanocomposite membrane.

关键词： Nanocomposites Electrospinning Electrospraying TiO2 Photocatalysis

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LZS/Al2O3 glass-ceramic composites sintered by fast firing

LZS/Al2O3 glass-ceramic composites sintered by fast firing

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作者： Arcaro, Sabrina Nieto, Maria Isabel Moreno, Rodrigo Salvador, Maria Dolores Borrell, Amparo Moreno, Berta Chinarro, Eva De Oliveira, Antonio Pedro Novaes Laboratory of Glass-Ceramic Materials VITROCER Federal University of Santa Catarina - UFSC Florianópolis SC88040-900 Brazil Graduate Program in Materials Science and Engineering - PGMAT Federal University of Santa Catarina - UFSC Florianópolis SC88040-900 Brazil Institute of Ceramics and Glass - CSIC Madrid Spain Institute of Materials Technology Polytechnic University of Valencia Spain

In this work, nanometric Al2O3 (1-5 vol.%) particles (13 nm, 100 m2/g) were added to a 19.58Li2O•11.10ZrO2•69.32SiO2 (mol%) (3.5 µm, 2.5 m2/g) parent glass-ceramic matrix to prepare composites with the purpose of studying the influence of Al2O3 on their structure, microstructure, mechanical, thermal and electrical properties when sintered by fast firing. The parent glass-ceramic was prepared by melting and fast cooling (in water) to obtain a glass frit. The resulting glass frit was milled according to a two-step procedure consisting on a dry milling stage followed by a long wet milling step down. Each composition was wet homogenized and then dried at 110 ºC for 48 h for disaggregation. The obtained powders were uniaxially pressed (100 MPa) and compacts sintered by fast firing (175 ºC/min) between 800 and 900 ºC for 30 min. The composites, with relative densities ranging from 89% to 93%, showed zircon and β-spodumene as main crystalline phases. The hardness and Young's modulus varied from 4.5 to 6.5 GPa, and from 65 to 102 GPa, respectively. The formation of β-spodumene in the obtained composites leads to reduce the CTEs, whose values ranged from 13 to 7 x 10-6 ºC-1 © 2017 Universidade Federal de Sao Carlos. All rights reserved.

关键词： Sintering

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Machine-learned molecular surface and its application to implicit solvent simulations

arXiv

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arXiv 2021年

作者： Wei, Haixin Zhao, Zekai Luo, Ray Departments of Materials Science and Engineering Molecular Biology and Biochemistry Chemical and Biomolecular Engineering and Biomedical Engineering Graduate Program in Chemical and Materials Physics University of California IrvineCA92697 United States

Implicit solvent models, such as Poisson-Boltzmann models, play important roles in computational studies of biomolecules. A vital step in almost all implicit solvent models is to determine the solvent-solute interface, and the solvent excluded surface (SES) is the most widely used interface definition in these models. However, classical algorithms used for computing SES are geometry-based, thus neither suitable for parallel implementations nor convenient for obtaining surface derivatives. To address the limitations, we explored a machine learning strategy to obtain a level-set formulation for the SES. The training process was conducted in three steps, eventually leading to a model with over 95% agreement with the classical SES. Visualization of tested molecular surfaces shows that the machine-learned SES overlaps with the classical SES on almost all situations. We also implemented the machine-learned SES into the Amber/PBSA program to study its performance on reaction field energy calculation. The analysis shows that the two sets of reaction field energies are highly consistent with 1% deviation on average. Given its level-set formulation, we expect the machine-learned SES to be applied in molecular simulations that require either surface derivatives or high efficiency on parallel computing platforms. © 2021, CC BY.

关键词： Solvents

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The failure of the Classical Nucleation Theory at low temperatures resolved

arXiv

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arXiv 2019年

作者： Cassar, Daniel R. Serra, André H. Peitl, Oscar Rodrigues, Alisson M. Zanotto, Edgar D. Vitreous Materials Laboratory Department of Materials Engineering Federal University of São Carlos São Carlos SP Brazil Federal University of Sao Carlos Graduate Program in Materials Science and Engineering

A relevant observation about crystal nucleation kinetics in glass-forming substances has been a matter of intense debate for several decades. The Classical Nucleation Theory (CNT) allegedly fails to describe the temperature dependence of the homogeneous crystal nucleation rates below the temperature of maximum nucleation rate. This failure was reported for several glass-forming substances and is known as nucleation "breakdown". Some reasonable explanations for this apparent break have been advanced in the literature, however, the simplest hypothesis has never been tested: that this break is a byproduct of nucleation datasets that have not reached the steady-state regime. In this work, we tested this hypothesis by thoroughly analyzing new and published nucleation data for supercooled Li2Si2O5, BaSi2O5, Na4CaSi3O9, and Na2Ca2Si3O9liquids, using only datasets for which steady-state conditions (likely) have been reached. For that purpose, we used three restraining conditions: i) Nucleation and diffusion data were measured in the same glass batch, and each batch was individually analyzed;ii) only nucleation rate data that passed a steady-state regime test were used in the analysis;iii) the uncertainty and regression confidence bands were computed and considered. With this strategy, we proved that the alleged nucleation break is indeed an experimental artifact! This result ends a four decade-old dilemma and corroborates the use of CNT for analyses of crystal nucleation rates. Copyright © 2019, The Authors. All rights reserved.

关键词： Silicates

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Elevated temperature-driven coordinative reconstruction of an unsaturated single-Ni-atom structure with low valency on a polymer-derived matrix for the electrolytic oxygen evolution reaction

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Nanoscale 2024年第15期16卷 7467-7479页

作者： Patil, Rahul Rajput, Anubha Matsagar, Babasaheb M. Chen, Norman C. R. Ujihara, Masaki Salunkhe, Rahul R. Yadav, Praveen Wu, Kevin C.-W. Chakraborty, Biswarup Dutta, Saikat Electrochemical Energy & Sensor Research Laboratory Amity Institute of Click Chemistry Research & Studies Amity University Noida India Department of Chemistry Indian Institute of Technology New Delhi India Department of Chemical Engineering National Taiwan University Taipei10617 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taiwan National Taiwan University Taiwan Graduate Institute of Applied Science and Technology National Taiwan University of Science and Technology Taipei Taiwan Materials Research Laboratory Department of Physics Indian Institute of Technology Jammu India Synchrotron X-ray Facility Raja Ramanna Centre for Advanced Technology Rajendra Nagar Madhya Pradesh 452013 Indore India

A high-temperature pyrolysis-controlled coordination reconstruction resulted in a single-Ni-atom structure with a Ni-Nx-C structural unit (x = N atom coordinated to Ni). Pyrolysis of Ni-phen@ZIF-8-RF at 700 °C resulted in NiNP-NC-700 with predominantly Ni nanoparticles. Upon elevating the pyrolysis temperature from 700 to 900 °C, a coordination reconstruction offers Ni-Nx atomic sites in NiSA-NC-900. A combined investigation with X-ray absorption spectroscopy, X-ray photoelectron spectroscopy, and soft X-ray L3-edge spectroscopy suggests the stabilization of low-valent Niδ+ (0 −2 was achieved. The cell potential recorded with Pt(−)/(+)NiSA-NC-900/NF was much lower than that obtained for other cells, i.e., Pt(−)/NF and NF(−)/(+)NF, which enhances the potentials of low-valent NiSAs for insightful understanding of the OER. At a constant applied potential of 1.61 V (vs. RHE) for 12 h, an small increase in current for initial 0.6 h followed by a constant current depicts the fair stability of catalyst for 12 h. Our results offer an insightful angle into the OER with a coordinatively reconstructed single-Ni-atom structure at lower valency ( © 2024 The Royal Society of Chemistry.

关键词： Reaction kinetics

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Development of Avrami's kinetics to describe growth of Bi-2223 crystals

Development of Avrami's kinetics to describe growth of Bi-22...

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2011 International Conference on Applied Superconductivity and Electromagnetic Devices, ASEMD 2011

作者： Chen, Wu Ming Jiang, Xu Chuan Yavuz, Mustafa Kambe, Shiro School of Materials Science and Engineering University of New South Wales Sydney NSW 2052 Australia Waterloo Institute for Nanotechnology University of Waterloo Waterloo ON N2L 3G1 Canada Human Sensing Program Graduate School of Science and Engineering Yamagata University 4-3-16 Johnan Yonezawa 992-8510 Japan

ISBN: (纸本)9781424478521

The Avrami's kinetics was known to be the best theory to describe Bi-2223 crystals growth. Whereas, it cannot explain the fact that maximum product volume appearing at optimum sintering time during synthesis Bi-2223 crystal. Meanwhile, the Avrami's equation can also be used to determine the activation energy of Bi-2223 crystal growth;unfortunately, the determined activation energy, E, had dispersion as much as hard to be accepted by researchers themselves. To solve those problems, we studied and developed Avrami's kinetics and obtained a developed Avrami's kinetics equation in this research. With the developed Avrami equation, the index of growth, n, and E of Bi-2223 crystals were determined, including the periods of Bi-2223 crystals growing and decomposing. The n and E for Bi-2223 crystals were changing during synthesis period, values of which can be positive, zero or negative for different reaction periods. And the negative E and n were no reports to be found before, which caused by the decomposition of the product. The developed kinetics can describe a phase transformation system that with metastable or stable product. The developed kinetics theory, as a universal theoretical tool, is expected to be widely applied in the science and engineering multidisciplines and their related interdisciplines. © 2011 IEEE.

关键词： Activation energy

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Terahertz Magnetospectroscopy of Gadolinium Gallium Garnet in Fields up to 25 T

Terahertz Magnetospectroscopy of Gadolinium Gallium Garnet i...

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JSAP-OSA Joint Symposia, JSAP 2021

作者： Bao, J. Peraca, N. Marquez Tay, F. Kritzell, T.E. Li, X. Noe, G.T. Katayama, I. Takeda, J. Nojiri, H. Yamahara, H. Tabata, H. Baydin, A. Kono, J. Department of Physics and Astronomy Rice University HoustonTX United States Department of Electrical and Computer Engineering Rice University HoustonTX United States Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX United States Department of Physics Graduate School of Engineering Science Yokohama National University Yokohama Japan Institute for Materials Research Tohoku University Sendai Japan Department of Electrical Engineering and Information Systems Graduate School of Engineering University of Tokyo Japan Smalley-Curl Institute Rice University HoustonTX United States Department of Materials Science and NanoEngineering Rice University HoustonTX United States

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