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Experimental Nanosciences, Computational Chemistry, and Data Analysis

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A special issue of Nanomaterials (ISSN 2079-4991).

Deadline for manuscript submissions: closed (30 November 2017) | Viewed by 65994

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Special Issue Editors

Prof. Dr. Humbert González-Díaz

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Guest Editor

1. Department of Organic Chemistry II, University of the Basque Country (UPV/EHU), 48940 Leioa, Biscay, Spain
2. IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Biscay, Spain
Interests: cheminformatics; bioinformatics; machine learning; complex networks; computational nanoscience
Special Issues, Collections and Topics in MDPI journals

Dr. Bakhtiyor Rasulev

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Guest Editor

Department of Coatings and Polymeric Materials, North Dakota State University, Fargo, ND 58108, USA
Interests: cheminformatics; computational nanosciences; materials informatics
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Dr. Khader Shameer

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Guest Editor

Program Director (Healthcare Data Science/Bioinformatics), Departments of Medical Informatics and Research Informatics, Northwell Health, 1981 Marcus Ave New Hyde Park 11042, USA
Interests: bioinformatics; oncology; cardiology; healthcare data science; digital health; drug discovery; precision medicine; nano-biotechnology

Prof. Dr. Hrvoje Kušić

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Guest Editor

Faculty of Chemical Engineering and Technology, University of Zagreb, Marulicev trg 19, 10000 Zagreb, Croatia
Interests: advanced water treatments, particularly advanced oxidation/reduction technologies; nanotechnology, particularly design and development of solar-active materials for water treatment and energy conversion; process simulation and optimization including mechanistic/phenomenological modeling; fate and behavior of contaminants of emerging concern using QSA/PR modeling; waste management, particularly thermal treatment technologies; microplastics, particularly fate, behavior and removal methods
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The huge amounts of data obtained by researches worldwide in the last few years has driven the development of new computational chemistry and data sciences methods for the analysis of nanomaterials.

In this sense, the present Special Issue focuses on experimental methods for the acquisition of data in nanotechnology, as well as on the development of computational methods for the posterior analysis of this data. Fields of interest include, but are not limited to, experimental methods for data acquisition on nanotechnology, nanotoxicology, chemistry of materials, along with chemometrics, computational chemistry, QSAR/QSPR models, data analysis, machine learning, database development, software design, and other computational methods for the analysis of recorded experimental data. Accepted papers will be published in the journal Nanomaterials, which is an open access publication journal of MDPI in the field of Molecular and Biomedical Sciences (https://0-www-mdpi-com.brum.beds.ac.uk/journal/nanomaterials). The Special Issue also includes full versions of proceedings published in MOL2NET International Conference Series on Multidisciplinary Sciences, 2016 (closed) and 2017 (open), with an official website on the SciForum platform: http://sciforum.net/conferences/mol2net.

Prof. Dr. Humberto González-Díaz
Prof. Bakhtiyor Rasulev
Dr. Khader Shameer
Prof. Hrvoje Kušić
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Nanomaterials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

nanomaterials characterization
experimental nanotoxicology
computational materials science
computational nanoscience
quantum-chemical study of new materials
quantum-chemical study of new catalysts
nano-QSAR models for biological activity of nanoparticles
nano-QSTR models for toxicity and ADME properties of nanoparticles
machine learning in cheminformatics and materials informatics
computational methods in risk assessment of nanomaterials
data mining in nanosciences

Published Papers (11 papers)

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13 pages, 2409 KiB

Open AccessFeature PaperArticle

Immobilization of Polyoxometalates on Tailored Polymeric Surfaces

by Saioa Aguado-Ureta, Juan Rodríguez-Hernández, Adolfo Del Campo, Leyre Perez-Álvarez, Leire Ruiz-Rubio, José Luis Vilas, Beñat Artetxe, Santiago Reinoso and Juan M. Gutiérrez-Zorrilla

Nanomaterials 2018, 8(3), 142; https://0-doi-org.brum.beds.ac.uk/10.3390/nano8030142 - 02 Mar 2018

Cited by 6 | Viewed by 4428

Abstract

Herein we describe the preparation of hybrid polymer–inorganic interfaces by the immobilization of polyoxometalate nanoclusters on functionalized polymer surfaces. The polymeric surfaces were made of polystyrene-b-poly(acrylic acid)/polystyrene (PS-b-PAA/PS) blends by spin coating on a silicon wafer. The functionalization of the polymer film was obtained by interfacial migration of the amphiphilic block copolymer toward the interface upon water vapor annealing. The carboxylic acid functional groups contained in the PAA block were then employed to anchor the [Ln^III(α-SiW₁₁O₃₉)]⁵⁻ polyoxometalates (Ln: Ce, Er). This purpose was achieved by immersing the films in aqueous solutions of the in situ-formed inorganic nanoclusters. X-ray photoelectron and confocal Raman spectroscopies, together with atomic force microscopy, confirmed the immobilization of the inorganic species at the interface. Full article

(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)

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7 pages, 2211 KiB

Open AccessArticle

Synthesis of Large-Scale Single-Crystalline Monolayer WS₂ Using a Semi-Sealed Method

by Feifei Lan, Ruixia Yang, Yongkuan Xu, Shengya Qian, Song Zhang, Hongjuan Cheng and Ying Zhang

Nanomaterials 2018, 8(2), 100; https://0-doi-org.brum.beds.ac.uk/10.3390/nano8020100 - 11 Feb 2018

Cited by 29 | Viewed by 6031

Abstract

As a two-dimensional semiconductor, WS₂ has attracted great attention due to its rich physical properties and potential applications. However, it is still difficult to synthesize monolayer single-crystalline WS₂ at larger scale. Here, we report the growth of large-scale triangular single-crystalline WS₂ with a semi-sealed installation by chemical vapor deposition (CVD). Through this method, triangular single-crystalline WS₂ with an average length of more than 300 µm was obtained. The largest one was about 405 μm in length. WS₂ triangles with different sizes and thicknesses were analyzed by optical microscope and atomic force microscope (AFM). Their optical properties were evaluated by Raman and photoluminescence (PL) spectra. This report paves the way to fabricating large-scale single-crystalline monolayer WS₂, which is useful for the growth of high-quality WS₂ and its potential applications in the future. Full article

(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)

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11 pages, 5429 KiB

Open AccessArticle

First-Principles Study on the Structural and Electronic Properties of Monolayer MoS₂ with S-Vacancy under Uniaxial Tensile Strain

by Weidong Wang, Chenguang Yang, Liwen Bai, Minglin Li and Weibing Li

Nanomaterials 2018, 8(2), 74; https://0-doi-org.brum.beds.ac.uk/10.3390/nano8020074 - 29 Jan 2018

Cited by 59 | Viewed by 8832

Abstract

Monolayer molybdenum disulfide (MoS₂) has obtained much attention recently and is expected to be widely used in flexible electronic devices. Due to inevitable bending in flexible electronic devices, the structural and electronic properties would be influenced by tensile strains. Based on the density functional theory (DFT), the structural and electronic properties of monolayer MoS₂ with a sulfur (S)-vacancy is investigated by using first-principles calculations under uniaxial tensile strain loading. According to the calculations of vacancy formation energy, two types of S-vacancies, including one-sulfur and two-sulfur vacancies, are discussed in this paper. Structural analysis results indicate that the existence of S-vacancies will lead to a slightly inward relaxation of the structure, which is also verified by exploring the change of charge density of the Mo layer and the decrease of Young’s modulus, as well as the ultimate strength of monolayer MoS₂. Through uniaxial tensile strain loading, the simulation results show that the band gap of monolayer MoS₂ decreases with increased strain despite the sulfur vacancy type and the uniaxial tensile orientation. Based on the electronic analysis, the band gap change can be attributed to the π bond-like interaction between the interlayers, which is very sensitive to the tensile strain. In addition, the strain-induced density of states (DOS) of the Mo-d orbital and the S-p orbital are analyzed to explain the strain effect on the band gap. Full article

(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)

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14 pages, 4263 KiB

Open AccessFeature PaperArticle

Exploring Reaction Conditions to Improve the Magnetic Response of Cobalt-Doped Ferrite Nanoparticles

by Itziar Galarreta, Maite Insausti, Izaskun Gil de Muro, Idoia Ruiz de Larramendi and Luis Lezama

Nanomaterials 2018, 8(2), 63; https://0-doi-org.brum.beds.ac.uk/10.3390/nano8020063 - 25 Jan 2018

Cited by 13 | Viewed by 5721

Abstract

With the aim of studying the influence of synthesis parameters in structural and magnetic properties of cobalt-doped magnetite nanoparticles, Fe_3−xCo_xO₄ (0 < x < 0.15) samples were synthetized by thermal decomposition method at different reaction times (30–120 min). The Co ferrite nanoparticles are monodisperse with diameters between 6 and 11 nm and morphologies depending on reaction times, varying from spheric, cuboctahedral, to cubic. Chemical analysis and X-ray diffraction were used to confirm the composition, high crystallinity, and pure-phase structure. The investigation of the magnetic properties, both magnetization and electronic magnetic resonance, has led the conditions to improve the magnetic response of doped nanoparticles. Magnetization values of 86 emu·g⁻¹ at room temperature (R.T.) have been obtained for the sample with the highest Co content and the highest reflux time. Magnetic characterization also displays a dependence of the magnetic anisotropy constant with the varying cobalt content. Full article

(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)

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14 pages, 9694 KiB

Open AccessArticle

In-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agent

by Fabian Avila-Salas, Adolfo Marican, Jorge Villaseñor, Mauricio Arenas-Salinas, Yerko Argandoña, Julio Caballero and Esteban F. Durán-Lara

Nanomaterials 2018, 8(1), 23; https://0-doi-org.brum.beds.ac.uk/10.3390/nano8010023 - 04 Jan 2018

Cited by 12 | Viewed by 6545

Abstract

This study describes the in-silico design, synthesis, and evaluation of a cross-linked PVA hydrogel (CLPH) for the absorption of organophosphorus pesticide dimethoate from aqueous solutions. The crosslinking effectiveness of 14 dicarboxilic acids was evaluated through in-silico studies using semiempirical quantum mechanical calculations. According to the theoretical studies, the nanopore of PVA cross-linked with malic acid (CLPH-MA) showed the best interaction energy with dimethoate. Later, using all-atom molecular dynamics simulations, three hydrogels with different proportions of PVA:MA (10:2, 10:4, and 10:6) were used to evaluate their interactions with dimethoate. These results showed that the suitable crosslinking degree for improving the affinity for the pesticide was with 20% (W%) of the cross-linker. In the experimental absorption study, the synthesized CLPH-MA20 recovered 100% of dimethoate from aqueous solutions. Therefore, the theoretical data were correlated with the experimental studies. Surface morphology of CLPH-MA20 by Scanning Electron Microscopy (SEM) was analyzed. In conclusion, the ability of CLPH-MA20 to remove dimethoate could be used as a technological alternative for the treatment of contaminated water. Full article

(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)

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6558 KiB

Open AccessArticle

Computer Simulations of Lipid Nanoparticles

by Xavier F. Fernandez-Luengo, Juan Camacho and Jordi Faraudo

Nanomaterials 2017, 7(12), 461; https://0-doi-org.brum.beds.ac.uk/10.3390/nano7120461 - 20 Dec 2017

Cited by 6 | Viewed by 7681

Abstract

Lipid nanoparticles (LNP) are promising soft matter nanomaterials for drug delivery applications. In spite of their interest, little is known about the supramolecular organization of the components of these self-assembled nanoparticles. Here, we present a molecular dynamics simulation study, employing the Martini coarse-grain forcefield, of self-assembled LNPs made by tripalmitin lipid in water. We also study the adsorption of Tween 20 surfactant as a protective layer on top of the LNP. We show that, at 310 K (the temperature of interest in biological applications), the structure of the lipid nanoparticles is similar to that of a liquid droplet, in which the lipids show no nanostructuration and have high mobility. We show that, for large enough nanoparticles, the hydrophilic headgroups develop an interior surface in the NP core that stores liquid water. The surfactant is shown to organize in an inhomogeneous way at the LNP surface, with patches with high surfactant concentrations and surface patches not covered by surfactant. Full article

(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)

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5021 KiB

Open AccessArticle

Stability and Synergistic Effect of Polyaniline/TiO₂ Photocatalysts in Degradation of Azo Dye in Wastewater

by Vanja Gilja, Katarina Novaković, Jadranka Travas-Sejdic, Zlata Hrnjak-Murgić, Marijana Kraljić Roković and Mark Žic

Nanomaterials 2017, 7(12), 412; https://0-doi-org.brum.beds.ac.uk/10.3390/nano7120412 - 23 Nov 2017

Cited by 79 | Viewed by 5678

Abstract

The polyaniline/TiO₂ (PANI/TiO₂) composite photocatalysts were prepared by the in situ chemical oxidation of aniline (An) in the presence of TiO₂ particles. For this purpose, photocatalysts with different amounts of PANI polymer were prepared and analysed. Fourier-transform infrared (FT-IR) spectroscopy and thermogravimetric (TG) analysis indicated successful synthesis of the PANI polymer and its conductivity was also determined. The micrographs of field emission scanning electron microscopy (FE-SEM) and transmission electron microscopy (TEM) were used to explain the impact of the aniline amount on the aggregation process during the synthesis of the composites. The smallest size of aggregates was obtained for the photocatalysts with 15% of PANI (15PANI/TiO₂) due to the formation of homogenous PANI. The photocatalytic activity of studied PANI/TiO₂ photocatalysts was validated by monitoring the discoloration and mineralization of Reactive Red azo dye (RR45) in wastewater. The 15PANI/TiO₂ sample presented the highest photocatalytic efficiency under ultraviolet A (UVA) irradiation, in comparison to pure TiO₂. This was explained by the formation of uniformly dispersed PANI on the TiO₂ particles, which was responsible for the synergistic PANI-TiO₂ effect. Full article

(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)

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2469 KiB

Open AccessFeature PaperArticle

Carbon Nanotubes’ Effect on Mitochondrial Oxygen Flux Dynamics: Polarography Experimental Study and Machine Learning Models using Star Graph Trace Invariants of Raman Spectra

by Michael González-Durruthy, Jose M. Monserrat, Bakhtiyor Rasulev, Gerardo M. Casañola-Martín, José María Barreiro Sorrivas, Sergio Paraíso-Medina, Víctor Maojo, Humberto González-Díaz, Alejandro Pazos and Cristian R. Munteanu

Nanomaterials 2017, 7(11), 386; https://0-doi-org.brum.beds.ac.uk/10.3390/nano7110386 - 11 Nov 2017

Cited by 14 | Viewed by 4775

Abstract

This study presents the impact of carbon nanotubes (CNTs) on mitochondrial oxygen mass flux (J_m) under three experimental conditions. New experimental results and a new methodology are reported for the first time and they are based on CNT Raman spectra star graph transform (spectral moments) and perturbation theory. The experimental measures of J_m showed that no tested CNT family can inhibit the oxygen consumption profiles of mitochondria. The best model for the prediction of J_m for other CNTs was provided by random forest using eight features, obtaining test R-squared (R²) of 0.863 and test root-mean-square error (RMSE) of 0.0461. The results demonstrate the capability of encoding CNT information into spectral moments of the Raman star graphs (SG) transform with a potential applicability as predictive tools in nanotechnology and material risk assessments. Full article

(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)

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2013 KiB

Open AccessFeature PaperArticle

Modeling of Interactions between the Zebrafish Hatching Enzyme ZHE1 and A Series of Metal Oxide Nanoparticles: Nano-QSAR and Causal Analysis of Inactivation Mechanisms

by Natalia Sizochenko, Danuta Leszczynska and Jerzy Leszczynski

Nanomaterials 2017, 7(10), 330; https://0-doi-org.brum.beds.ac.uk/10.3390/nano7100330 - 16 Oct 2017

Cited by 19 | Viewed by 4703

Abstract

The quantitative relationships between the activity of zebrafish ZHE1 enzyme and a series of experimental and physicochemical features of 24 metal oxide nanoparticles were revealed. Vital characteristics of the nanoparticles’ structure were reflected using both experimental and theoretical descriptors. The developed quantitative structure–activity relationship model for nanoparticles (nano-QSAR) was capable of predicting the enzyme inactivation based on four descriptors: the hydrodynamic radius, mass density, the Wigner–Seitz radius, and the covalent index. The nano-QSAR model was calculated using the non-linear regression tree M5P algorithm. The developed model is characterized by high robustness R²_bagging = 0.90 and external predictivity Q²_EXT = 0.93. This model is in agreement with modern theories of aquatic toxicity. Dissolution and size-dependent characteristics are among the key driving forces for enzyme inactivation. It was proven that ZnO, CuO, Cr₂O₃, and NiO nanoparticles demonstrated strong inhibitory effects because of their solubility. The proposed approach could be used as a non-experimental alternative to animal testing. Additionally, methods of causal discovery were applied to shed light on the mechanisms and modes of action. Full article

(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)

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5638 KiB

Open AccessArticle

Effects of Various Surfactants on the Dispersion of MWCNTs–OH in Aqueous Solution

by Hongzhi Cui, Xiantong Yan, Manuel Monasterio and Feng Xing

Nanomaterials 2017, 7(9), 262; https://0-doi-org.brum.beds.ac.uk/10.3390/nano7090262 - 06 Sep 2017

Cited by 73 | Viewed by 5050

Abstract

Dispersion of carbon nanotubes (CNTs) is a challenge for their application in the resulting matrixes. The present study conducted a comparison investigation of the effect of four surfactants: Alkylphenol polyoxyethylene ether (APEO), Silane modified polycarboxylate (Silane-PCE), I-Cationic polycarboxylate (I-C-PCE), and II-Cationic polycarboxylate (II-C-PCE) on the dispersion of hydroxyl functionalized multi-walled carbon nanotubes (MWCNTs–OH). Among the four surfactants, APEO and II-C-PCE provide the best and the worst dispersion effect of CNTs in water, respectively. Dispersion effect of MWCNTs–OH has been characterized by optical microscope (OM), field emission-scanning electron microscope (FE-SEM), and Ultraviolet–visible spectroscopy (UV–Vis).The OM images are well consistent with the UV–Vis results. Based on the chemical molecular structures of the four surfactants, the mechanism of MWCNTs–OH dispersion in water was investigated. For each kind of surfactant, an optimum surfactant/MWCNTs–OH ratio has been determined. This ratio showed a significant influence on the dispersion of MWCNTs–OH. Surfactant concentration higher or lower than this value can weaken the dispersion quality of MWCNTs–OH. Full article

(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)

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6386 KiB

Open AccessBrief Report

Effect of Graphene Oxide (GO) on the Morphology and Microstructure of Cement Hydration Products

by Liguo Wang, Shupeng Zhang, Dapeng Zheng, Haibin Yang, Hongzhi Cui, Waiching Tang and Dongxu Li

Nanomaterials 2017, 7(12), 429; https://0-doi-org.brum.beds.ac.uk/10.3390/nano7120429 - 05 Dec 2017

Cited by 41 | Viewed by 4786

Abstract

In this study, the effects of graphene oxide (GO) on the microstructure of cement mortars were studied using scanning electron microscopy (SEM), thermogravimetric (TG), and X-ray diffraction (XRD) techniques. Cement mortar samples with different proportions of GO (0.02, 0.04, 0.06, and 0.08 wt % based on the weight of cement) were prepared. The test results showed that GO affected the crystallization of cement hydration products, C–S–H (calcium silicate hydrate is the main hydrate product) and CH (calcium hydroxide). The morphology of hydration products changed with the increase of GO content. Furthermore, the results of XRD analyses showed that the diffraction peak intensity and the crystal grain size of CH (001), (100), (101), and (102) for GO samples increased considerably compared with the control sample. Based on the results, it can be understood that GO can modify the crystal surface of CH, leading to the formation of larger crystals. Full article

(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)

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