{"title":"Hydrolysis of Cellulose in Supercritical Water: Quantum Simulation","authors":"T. Oku, M. Matsumoto","doi":"10.11159/tann20.132","DOIUrl":"https://doi.org/10.11159/tann20.132","url":null,"abstract":"– Cellulose nanofiber (CNF) is a high-strength nanomaterial made from cellulose fibers. Among several fabrication processes of CNF, we focus on the hydrolysis of cellulose in supercritical water and analyze the reaction mechanism by numerical simulation. In order to deal with the detailed chemical reaction, a series of quantum molecular dynamics simulations were performed based on the density functional theory coupled with the tight binding model. After locating the vapor-liquid critical point with a 100 water molecule system, we explored the hydrolysis reaction of cellulose using a simplified system consisting of a single cellobiose surrounded by 100 water molecules. We observed a cleavage of the 1,4-𝛽 -glycosidic bond in some cases. Electric charge analysis suggests that the carbon atom at the cleavage site gives the electron to a water molecule approaching to the bond with sufficiently large velocity.","PeriodicalId":394878,"journal":{"name":"International Journal of Theoretical and Applied Nanotechnology","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134389544","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
L. Ilieva, P. Petrova, G. Pantaleo, R. Zanella, Z. Kaszkur, L. Liotta, A. Venezia, T. Tabakova
{"title":"Effect of Preparation Method on the Performance for PROX of Gold Catalysts on Alumina Supported Y-Doped Ceria","authors":"L. Ilieva, P. Petrova, G. Pantaleo, R. Zanella, Z. Kaszkur, L. Liotta, A. Venezia, T. Tabakova","doi":"10.11159/ijtan.2019.003","DOIUrl":"https://doi.org/10.11159/ijtan.2019.003","url":null,"abstract":"Gold catalysts on CeO2/Al2O3 and Y-doped CeO2/Al2O3 supports (20 wt.% CeO2 and 1 wt.% Y2O3) were synthesized. The mixed oxide supports were prepared by impregnation (IM) or by mechanical mixing (MM). The samples were characterised by BET, XRD and HRTEM/HAADF measurements. The catalytic properties in the preferential CO oxidation in hydrogen rich stream (PROX) using gas feed composition: 60% H2 + 1% CO + 1% O2 (He as balance) were estimated. The effect of supports preparation on the gold loading and its dispersion, supports features and catalytic performance was commented. The positive effect of yttrium for catalysts stability was evidenced during long run tests in PROX with CO2 and water addition to gas stream. The obtained results could be useful for the design of catalysts for CO-free hydrogen production with good PROX performance at reasonable price.","PeriodicalId":394878,"journal":{"name":"International Journal of Theoretical and Applied Nanotechnology","volume":"20 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114579729","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Casted Wood - Tactile and Visual Aspects When Target Areas Are in Indoor Applications","authors":"Heidi Turunen","doi":"10.11159/icnfa18.104","DOIUrl":"https://doi.org/10.11159/icnfa18.104","url":null,"abstract":"- The most relevant senses to collect information are sight and touch, as these senses parse the world through feedback of materials, colours, shapes and structures. This paper aims to understand potentials in relation to the tangible and intangible properties of the combination of wood and cellulose nanofibrils (later CNF), when future target products are in a living environment, mostly in indoor applications. Different sizes of wood flour, sawdust or veneer-like pieces of wood have been mixed together with CNF to make material samples and designed pieces. Due to the strong hydrogen bonds and adhesive-like characteristics of CNF, adhesives or glue is not needed to bind materials together and, therefore, does not affect the consistency or visuality. One of the specific benefits is that the wet material does not need to be hot pressed, because during the drying period the material tightens itself. Haptic properties, such as surface temperature and texture, can be similar to wood-based products in general. Pieces can be lightweight, because the density of the material varies depending on the proportions of the ingredients. As a result, different kinds of surface structures, colours, haptic properties and visuality can be designed, varying the consistency and proportion of the materials. A mixture of wooden pieces and CNF could be manufactured into boards, but in this research, the main focus has been to understand the potentials of the casting technique to shape the material. The selected shaping method enables a new kind of method to work with wood-based materials. Although the combination of these materials has been studied, it is unknown if this has been done using methods of design research.. In the future, casted wood could be utilised e.g. in indoor applications, such as furniture or architecturally related products when three-dimensional shapes are needed with natural tactile and visual appearance.","PeriodicalId":394878,"journal":{"name":"International Journal of Theoretical and Applied Nanotechnology","volume":"29 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129500348","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Fabrication and Surface-Modification of Silica/Gadolinium Compound/Silica Core-Shell Nanoparticles Discovered by Transmission Electron Microscopy","authors":"Eriko Kawamata, T. Inose, Yoshio Kobayashi","doi":"10.11159/tann18.118","DOIUrl":"https://doi.org/10.11159/tann18.118","url":null,"abstract":"The present work describes methods for fabricating multilayered core-shell nanoparticles composed of silica (SiO2) as a core, gadolinium compound (GdC) as an inner shell, and SiO2 as an outer shell (SiO2/GdC/SiO2) toward colloidally-stable, inert magnetic resonance imaging contrast agent, and for surface-modifying the SiO2/GdC/SiO2 nanoparticles toward immobilization of functional molecules on the SiO2/GdC/SiO2. SiO2 nanoparticles (particle size by transmission electron microscopy (TEM): 28.6±12.6 nm) were produced by a sol-gel method using tetraethylorthosilicate (TEOS) and methylamine in water/ethanol solution. GdC-coated SiO2 nanoparticles (SiO2/GdC) (GdC shell thickness by TEM: 35.9±4.9 nm) were synthesized by a homogeneous precipitation method using water/propanol solution containing the SiO2 nanoparticles, Gd(NO3)3, urea and polyvinylpyrrolidone. Succeeding SiO2coating of the SiO2/GdC nanaoparticles was performed by using TEOS and NaOH in the presence of SiO2/GdC nanoparticles. Consequently, SiO2/GdC/SiO2 nanoparticles (SiO2 shell thickness by TEM: 8.5±2.7 nm) could be obtained. The SiO2/GdC/SiO2 nanoparticles were successfully surface-modified by using 3aminopropyltrimethoxysilane for amination, and by followingly using succinic anhydride for carboxylation.","PeriodicalId":394878,"journal":{"name":"International Journal of Theoretical and Applied Nanotechnology","volume":"80 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2018-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"126210628","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
J. Loa, J. Pichardo-Molina, A. Calvo-Olvera, M. Hernández-Jiménez, N. Rojas-Avelizapa
{"title":"Evaluation of the Culture Medium in the Synthesis of Cadmium Sulfide Nanoparticles by the Fungus Fusarium Oxysporum","authors":"J. Loa, J. Pichardo-Molina, A. Calvo-Olvera, M. Hernández-Jiménez, N. Rojas-Avelizapa","doi":"10.11159/ijtan.2022.001","DOIUrl":"https://doi.org/10.11159/ijtan.2022.001","url":null,"abstract":"","PeriodicalId":394878,"journal":{"name":"International Journal of Theoretical and Applied Nanotechnology","volume":"4 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114199827","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}