As the foundation for a new computational implementation, we survey the calculation of the complex electrical conductivity tensor based on the Kubo-Greenwood (KG) formalism (Kubo, 1957; Greenwood, 1958), with emphasis on derivations and technical aspects pertinent to use of projector augmented wave datasets with plane wave basis sets (BIlichl, 1994). New analytical results and a full implementation of the KG approach in an open-source Fortran 90 post-processing code for use with Quantum Espresso (Giannozzi et al., 2009) are presented. Named KGEC ([K]ubo [G]reenwood [E]lectronic [C]onductivity), the code calculates the full complex conductivity tensor (not just the average trace). It supports use of either the original KG formula or the popular one approximated in terms of a Dirac delta function. It provides both Gaussian and Lorentzian representations of the Dirac delta function (though the Lorentzian is preferable on basic grounds). KGEC provides decomposition of the conductivity into intra- and inter band contributions as well as degenerate state contributions. It calculates the dc conductivity tensor directly. It is MPI parallelized over k-points, bands, and plane waves, with an option to recover the plane wave processes for their use in band parallelization as well. It is designed to provide rapid convergence with respect to k-point density. Examples of its use are given.

Made available in DSpace on 2016-01-26T18:56:25Z (GMT). No. of bitstreams: 1 FABIO_BENINCASA_Agronomia_02_07_2012.pdf: 854058 bytes, checksum: 5977b7bda5f28c21b5060e650a4e9387 (MD5) Previous issue date: 2012-05-21 / The monosaccharides (glucose and fructose) present in the sugarcane are reducing sugars because they have free carbonyl group, able to oxidize in the presence of oxidizing agents. The classical analytical methods (Lane-Eynon, Benedict, EDTA complexometric-, the Luff-Schoorl method, Musson-Walker, Somogyi-Nelson) based on the reduction of copper ions in alkaline solutions. Some industries use sucroalcooleiras methodology Lane-Eynon, other apparatus REDUTEC®, and others perform the calculation of RS (reducing sugar). The aim of this study was to understand the relationship between the variation of electric conductivity measurement in millivolts, mass wears and concentration of RS, with equipment similar to that proposed by Horii and Gonçalves, properly adapted, tested mathematical models with broth of sugar cane and held the automation of analyses. We used the apparatus REDUTEC ®, digital scales, peristaltic pump, digital camcorder, graphics and mathematical programs. It is concluded that there is a mathematical correlation between electrical conductivity (mv), RS. The mathematical model is statistically efficient solution of low concentration of RS (<0.3%). / Os monossacarídeos (glicose e frutose) presentes na cana-de-açúcar são açúcares redutores por possuírem grupo carbonílico livres, capazes de se oxidarem na presença de agentes oxidantes. Os métodos analíticos clássicos (Lane-Eynon, Benedict, complexométrica-EDTA, Luff-Schoorl, Musson-Walker, Somogyi-Nelson) baseiam-se na redução de íons cobre em soluções alcalinas. Algumas indústrias sucroalcooleiras utilizam a metodologia de Lane-Eynon, outras o aparelho REDUTEC® e outras realizam o calculo de AR (açúcares redutores). O objetivo do presente estudo foi compreender a relação entre a variação da condutividade elétrica medida em milivoltagem, massa gasta e concentração de AR, com aparelho semelhante ao proposto por Horii e Gonçalves, devidamente adaptado, testou-se modelos matemáticos com caldos de cana-de-açúcar e realizou-se a automação das análises. Utilizou-se o aparelho REDUTEC®, balança digital, bomba peristáltica, câmera de vídeo digital, programas matemáticos e gráficos. Conclui-se que existe uma correlação matemática entre condutividade elétrica (mv), massas gasta e AR, O modelo matemático gerado é eficiente estatisticamente, para solução de baixa concentração de AR (< 0,3%).

Made available in DSpace on 2016-07-18T17:51:09Z (GMT). No. of bitstreams: 1 FABIO_BENINCASA_Agronomia_02_07_2012.pdf: 854058 bytes, checksum: 5977b7bda5f28c21b5060e650a4e9387 (MD5) Previous issue date: 2012-05-21 / The monosaccharides (glucose and fructose) present in the sugarcane are reducing sugars because they have free carbonyl group, able to oxidize in the presence of oxidizing agents. The classical analytical methods (Lane-Eynon, Benedict, EDTA complexometric-, the Luff-Schoorl method, Musson-Walker, Somogyi-Nelson) based on the reduction of copper ions in alkaline solutions. Some industries use sucroalcooleiras methodology Lane-Eynon, other apparatus REDUTEC®, and others perform the calculation of RS (reducing sugar). The aim of this study was to understand the relationship between the variation of electric conductivity measurement in millivolts, mass wears and concentration of RS, with equipment similar to that proposed by Horii and Gonçalves, properly adapted, tested mathematical models with broth of sugar cane and held the automation of analyses. We used the apparatus REDUTEC ®, digital scales, peristaltic pump, digital camcorder, graphics and mathematical programs. It is concluded that there is a mathematical correlation between electrical conductivity (mv), RS. The mathematical model is statistically efficient solution of low concentration of RS (<0.3%). / Os monossacarídeos (glicose e frutose) presentes na cana-de-açúcar são açúcares redutores por possuírem grupo carbonílico livres, capazes de se oxidarem na presença de agentes oxidantes. Os métodos analíticos clássicos (Lane-Eynon, Benedict, complexométrica-EDTA, Luff-Schoorl, Musson-Walker, Somogyi-Nelson) baseiam-se na redução de íons cobre em soluções alcalinas. Algumas indústrias sucroalcooleiras utilizam a metodologia de Lane-Eynon, outras o aparelho REDUTEC® e outras realizam o calculo de AR (açúcares redutores). O objetivo do presente estudo foi compreender a relação entre a variação da condutividade elétrica medida em milivoltagem, massa gasta e concentração de AR, com aparelho semelhante ao proposto por Horii e Gonçalves, devidamente adaptado, testou-se modelos matemáticos com caldos de cana-de-açúcar e realizou-se a automação das análises. Utilizou-se o aparelho REDUTEC®, balança digital, bomba peristáltica, câmera de vídeo digital, programas matemáticos e gráficos. Conclui-se que existe uma correlação matemática entre condutividade elétrica (mv), massas gasta e AR, O modelo matemático gerado é eficiente estatisticamente, para solução de baixa concentração de AR (< 0,3%).

El texto completo de este trabajo no está disponible en el Repositorio Académico UPC por restricciones de la casa editorial donde ha sido publicado. / The washing of Panca chili seeds requires innovative solutions that allow controlling this process. It is necessary to handle variables (conductivity, pH, colorimetry) in the face of the challenge of working with small seeds. At present, there are no machines that are dedicated to the washing of this type of seeds, since in many companies this work is done manually, which is not the one indicated because this technique cannot guarantee homogeneity in the seed washing. In addition, direct handling of this type of seeds can cause irritation to the eyes and skin of the person who maintains contact with the seeds. That is why, it is proposed to make a machine to scale by means of a motorized rotary agitator inside a tank, in order to guarantee the homogeneity of the mixture when washing seeds. The present work will allow to determine, among two different types of agitators (axial and radial), which type of agitator is the most efficient in the washing of seeds of Panca chili, to achieve this objective the measurement of pH and electrical conductivity to the water will be carried after the mixture, after stirring. Finally, the analysis of the tests performed on the mixture obtained and washed by each type of agitator allowed to identify the turbine-type radial agitator, like the one that obtained greater efficiency in the washing of seeds, with respect to the helical agitator and pallets, designed for development of this work, in turn, could also confirm that this type of palette with the conductivity control allows to guarantee the homogeneity of the mixture during washing. © 2021, The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Switzerland AG. / Revisión por pares

Over the past years, research efforts have focused on adding highly conductive nanoparticles, such as carbon nanotubes (CNTs) and graphene nanoplatelets (GNPs), into polymers to improve their electrical conductivity or to tailor their piezoresistive behavior. Resultant materials are typically described by the weight or volume fractions of their nanoparticles. The weight/volume fraction alone is a very global quantity, making it a poor evaluator of a doping configuration. Knowing which particles actually participate in improving electrical conductivity can optimize the doping strategy. Additionally, conductive particles are only capable of charge transfer over a very short range, thus most of them do not form part of the conduction path. Thus, understanding how these particles are arranged is necessary to increase their efficiency. First, this work focuses on polymers loaded with CNTs. A computational modeling strategy based on a full morphological analysis of the CNT network is presented to systematically analyze conductive networks and show how particles are arranged. A definition of loading efficiency is provided based on the results obtained from this morphology analysis. This study provides useful guidelines for designing these types of materials based on important features, such as representative volume element, nanotube tortuosity and length, tunneling cutoff distance, and efficiency. Second, a computational approach is followed to study the conductive network formed by hybrid particles in polymer nanocomposites. These hybrid particles are synthesized by growing CNTs on the surfaces of GNPs. The objective of this study is to show that the higher electrical conductivity of these composites is due to the hybrids forming a segregated structure. Polymers loaded with hybrid particles have shown a higher electrical conductivity compared with classical carbon fillers: only CNTs, only GNPs or mixed CNTs and GNPs. This is done to understand and compare the doping efficiency of the different types of nanoparticles. Finally, some parameters of the hybrid particle are studied: CNT density on GNPs, and CNT and GNP geometries. Recommendations to further improve the composite’s conductivity based on these parameters are presented. It is noted that this work is the first time the hybrid particle is studied through a computational approach.

京都大学 / 新制・課程博士 / 博士(工学) / 甲第23175号 / 工博第4819号 / 新制||工||1753(附属図書館) / 京都大学大学院工学研究科都市社会工学専攻 / (主査)教授 小池 克明, 教授 林 為人, 准教授 柏谷 公希 / 学位規則第4条第1項該当 / Doctor of Philosophy (Engineering) / Kyoto University / DGAM

The goal of this thesis is to verify influence of conditions of metallurgical treatment, used foundry technology and conditions of solidification on electrical conductivity of pure copper castings. The experiment part observe differenec between alloy melting under normal pressure and in a vacuum and betwwen casting provided with chill, insulation and natural enviroment of mould.

This work deals with the measurement of electrical conductivity and mechanical properties of gel polymer electrolyte containing Lithium ion and their preparation. The theoretical part deals with the development of gel polymer electrolyte, their use and methods of measurement of electrical conductivity and mechanical properties. In the experimental part describes the preparation of gel electrolyte, the measurement of electrical conductivity, temperature dependence and the measurement of mechanical properties.

The interlaminar region is a contributing factor to the limited electrical conductivity of carbon fiber/epoxy composites. Consisting of electrically insulating epoxy matrix between conductive layers of carbon fiber, the interlaminar region prevents electrical interaction between the carbon fiber layers and electrical conduction in the through thickness direction.The interlaminar region in thin [0,0] carbon fiber/epoxy composites has been reinforced by carbon nanotubes (CNT) by two methods. First by aligned CNT forests from N12 Technologies and secondly by self-produced Buckypapers, porous CNT films, of different areal densitites. Two batches of laminates modified by aligned CNTs, having different curing conditions, and laminates modified with Buckypapers were manufactured. The laminates were evaluated by their electrical conductivity and electromagnetic interference shielding efficiency (EMI SE). The addition of external pressure to the laminates during curing brought an increase in longitudinal conductivity, a consequence of higher fiber packing. Also, both reinforcement methods increased the longitudinal conductivity through improved electrical interaction between the carbon fiber layers. However, only the Buckypaper reinforcement augmented the transversal conductivity significantly, acting as a highly conductive route in the interlaminar region. Both batches of aligned CNT modified laminates exhibited equal EMI SE, questioning the influence of the conductivity of the laminate on its EMI SE. Also, the increase in EMI SE brought by the aligned CNT forests were negligible compared to the reference. However, the reinforcement by Buckypapers proved successful, reaching -45/-50 dB at 1000 MHz, improving from 30 dB of the unmodified reference at the same frequency.

Title: Study of electrical and dielectric properties of conducting polymers Author: Mgr. Martin Varga Department: Department of Macromolecular Physics Supervisor: RNDr. Jan Prokeš, CSc., Department of Macromolecular Physics Abstract: Charge transport in polyaniline (PANI) and polypyrrole (PPy) was studied in respect to various oxidants, dopants, morphology, and other modifica- tions in their synthesis. The mechanism of transport was discussed in the frame- work of combination of several models characteristic for disordered solids due to inherent heterogeneous structure of conducting polymers. Effect of drying on conductivity was studied and the long-time limit was explained with the diffusion- based model for bulk materials. For PPy nanotubes stability in strong alkaline media and aging were studied by AC and DC techniques. While conductivity of naturally aged samples after two years remained in the same order of magni- tude, after exposure to alkaline media or accelerated aging at high temperatures, conductivity decreased several orders of magnitude. Degraded material exhibited strong disorder and the transport model was completely changed. Despite severe treatment electrical properties were still comparable to other as-prepared mate- rials. Finally, an application example as ammonia sensor, the response of...