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  • Open Access


    Predicting the Electronic and Structural Properties of Two-Dimensional Materials Using Machine Learning

    Ehsan Alibagheri1, Bohayra Mortazavi2, Timon Rabczuk3,4,*

    CMC-Computers, Materials & Continua, Vol.67, No.1, pp. 1287-1300, 2021, DOI:10.32604/cmc.2021.013564

    Abstract Machine-learning (ML) models are novel and robust tools to establish structure-to-property connection on the basis of computationally expensive ab-initio datasets. For advanced technologies, predicting novel materials and identifying their specification are critical issues. Two-dimensional (2D) materials are currently a rapidly growing class which show highly desirable properties for diverse advanced technologies. In this work, our objective is to search for desirable properties, such as the electronic band gap and total energy, among others, for which the accelerated prediction is highly appealing, prior to conducting accurate theoretical and experimental investigations. Among all available componential methods, gradient-boosted (GB) ML algorithms are known… More >

  • Open Access


    Oxidative Degradation of Thermoplastic Starch Induced by UV Radiation

    Mayte M. Quispe1,*, Olivia V. López1, Marcelo A. Villar1,2

    Journal of Renewable Materials, Vol.7, No.4, pp. 383-391, 2019, DOI:10.32604/jrm.2019.04276

    Abstract Among biopolymers, thermoplastic starch (TPS) is a good candidate to obtain biomaterials because of its natural origin, biodegradable character, and processability. Exposure to ultraviolet (UV) radiation causes significant degradation of starch-based materials, inducing photooxidative reactions which result in breaking of polymer chains, production of free radical, and reduction of molar mass. These changes produce a deterioration of TPS mechanical properties, leading to useless materials after an unpredictable time. In this work, changes induced on TPS by UV radiation, analyzing structural properties and mechanical behavior, are studied. TPS was obtained through thermo-mechanical processing of native corn starch in the presence of… More >

  • Open Access


    Deletion of the TPM1 and MDM20 Genes Affect the Mechanical and Structural Properties of Yeast Cells

    Annette Doyle*, Steven R. Crosby, David R. Burton*, Francis Lilley*, Gary Johnston*, Winder B. Perez, Terri G. Kinzy, Mark F. Murphy*,†,§

    Molecular & Cellular Biomechanics, Vol.10, No.4, pp. 275-288, 2013, DOI:10.3970/mcb.2013.010.275

    Abstract Many diseases including cancer are associated with a disorganised cytoskeleton. The process of characterising how cytoskeletal disorganisation affects the mechanical properties of cells offers the potential to develop new drugs and treatment regimes that may exploit mechanical weakness in cells and tissues. This work investigated the role of actin associated proteins, namely tropomyosin 1 (tpm1p) and mitochondrial distribution and morphology protein 20 (mdm20p), on the mechanical and morphological properties of yeast cells. For the first time it was shown that deletion of both the TPM1 and MDM20 genes resulted in a decrease in Young’s modulus when compared to the wild-type… More >

  • Open Access


    The Influence of Annealing in Nitrogen Atmosphere on the Electrical, Optical and Structural Properties of Spray-Deposited ZnO Thin Films

    Shadia J Ikhmayies1, Naseem M. Abu El-Haija2, Riyad N. Ahmad-Bitar3

    FDMP-Fluid Dynamics & Materials Processing, Vol.6, No.2, pp. 219-232, 2010, DOI:10.3970/fdmp.2010.006.219

    Abstract Large area and highly uniform polycrystalline ZnO thin films have been produced by a spray pyrolysis (SP) technique resorting to a customized system (spraying) on glass substrates at temperature Ts= 450℃. This study deals with the related investigation about the influence of heat treatment (in nitrogen atmosphere) on the resulting properties (electrical, optical and structural) of such films. Properties are analyzed by means of I-V plots, transmittance curves, X-Ray diffractograms (XRD) and scanning electron microscope (SEM) micrographs. Results show that the resistivity of the films decreases from about 200W.cm for the as-deposited films to about 95W.cm for annealed films. XRD… More >

  • Open Access


    Influence of functionalization on the structural and mechanical properties of graphene

    L.S. Melro1,2, L.R. Jensen1

    CMC-Computers, Materials & Continua, Vol.53, No.2, pp. 109-127, 2017, DOI:10.3970/cmc.2017.053.111

    Abstract Molecular dynamics simulations were applied in order to calculate the Young’s modulus of graphene functionalized with carboxyl, hydroxyl, carbonyl, hydrogen, methyl, and ethyl groups. The influence of the grafting density with percentages of 3, 5, 7, and 10% and the type of distribution as a single cluster or several small clusters were also studied. The results show that the elastic modulus is dependent on the type of functional groups. The increasing coverage density also evidenced a decrease of the Young’s modulus, and the organization of functional groups as single cluster showed a lesser impact than for several small clusters. Furthermore,… More >

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