scholarly journals Predicting synthesizability of crystalline materials via deep learning

2021 ◽  
Vol 2 (1) ◽  
Author(s):  
Ali Davariashtiyani ◽  
Zahra Kadkhodaie ◽  
Sara Kadkhodaei
Keyword(s):  
Three Dimensional ◽  
Future Application ◽  
Chemical Compositions ◽  
Materials Synthesis ◽  
Large Space ◽  
Crystalline Materials ◽  
Wide Range ◽  
Battery Electrode ◽  
Chemical Attributes ◽  
Convolutional Encoder

AbstractPredicting the synthesizability of hypothetical crystals is challenging because of the wide range of parameters that govern materials synthesis. Yet, exploring the exponentially large space of novel crystals for any future application demands an accurate predictive capability for synthesis likelihood to avoid a haphazard trial-and-error. Typically, benchmarks of synthesizability are defined based on the energy of crystal structures. Here, we take an alternative approach to select features of synthesizability from the latent information embedded in crystalline materials. We represent the atomic structure of crystalline materials by three-dimensional pixel-wise images that are color-coded by their chemical attributes. The image representation of crystals enables the use of a convolutional encoder to learn the features of synthesizability hidden in structural and chemical arrangements of crystalline materials. Based on the presented model, we can accurately classify materials into synthesizable crystals versus crystal anomalies across a broad range of crystal structure types and chemical compositions. We illustrate the usefulness of the model by predicting the synthesizability of hypothetical crystals for battery electrode and thermoelectric applications.

Tourism demonstration system for large-scale museums based on 3D virtual simulation technology

2020 ◽  
Vol 38 (2) ◽  
pp. 367-381
Author(s):  
Yongcai Hu ◽  
Wei Sun ◽  
Xigang Liu ◽  
Quan Gan ◽  
Jie Shi
Keyword(s):  
Large Scale ◽  
Three Dimensional ◽  
Virtual Simulation ◽  
Simulation Technology ◽  
Large Space ◽  
Content Type ◽  
3D Network ◽  
Wide Range ◽  
3D Scene

Purpose The purpose of this study is to enhance audience experience in museum by using three-dimensional (3D) virtual simulation technology. Design/methodology/approach In this study, a large space museum building tourism demonstration system based on 3D virtual simulation technology was proposed. Starting from the concept of virtual reality (VR), the characteristics of VR and the classification of VR systems were introduced, and the research status of VR technology at home and abroad and the application of 3D virtual simulation were discussed. Then the key technologies of 3D modeling, 3D scene optimization and 3D simulation driving of 3D virtual simulation were expounded, and the characteristics and application scope of different technical methods were analyzed. Finally, an example of the Hongzhou Kiln 3D network museum was listed. Findings The research results showed that 3D virtual simulation has a wide range of applications in the field of VR. Different elements need to be considered for different types of applications, and different contents need to be integrated to achieve the corresponding interaction modes. Originality/value Virtual image; multimedia; large space museum; tourism demonstration system; 3D virtual simulation technology.

scholarly journals Seamless multimaterial 3D liquid-crystalline elastomer actuators for next-generation entirely soft robots

2020 ◽  
Vol 6 (9) ◽  
pp. eaay8606 ◽  
Author(s):  
Yubai Zhang ◽  
Zhenhua Wang ◽  
Yang Yang ◽  
Qiaomei Chen ◽  
Xiaojie Qian ◽  
...  
Keyword(s):  
Liquid Crystalline ◽  
Three Dimensional ◽  
Thermal Polymerization ◽  
Soft Robotics ◽  
Chemical Compositions ◽  
Soft Robots ◽  
Soft Actuator ◽  
Wide Range ◽  
Metal Welding ◽  
Robot Body

Liquid-crystalline elastomers (LCEs) are excellent soft actuator materials for a wide range of applications, especially the blooming area of soft robotics. For entirely soft LCE robots to exhibit high dexterity and complicated performance, several components are typically required to be integrated together in one single robot body. Here, we show that seamless multicomponent/multimaterial three-dimensional (3D) LCE robots can be created via simultaneously welding and aligning LCE materials with different chemical compositions and physical properties without other additives such as tapes and glues (just like metal welding). Both welding and aligning of the LCE materials rely on thermal polymerization of preformed LCE films with reactive acrylate groups. This method provides an easy way to robustly fabricate arbitrary 3D desirable geometries with strongly stable reversible actuations and multifunctionalities, which greatly enlarges and benefits the future applications and manufacturing of LCE soft robots.

scholarly journals Microstructure, Hardness, and Elastic Modulus of a Multibeam-Sputtered Nanocrystalline Co-Cr-Fe-Ni Compositional Complex Alloy Film

Materials ◽  
2021 ◽  
Vol 14 (12) ◽  
pp. 3357
Author(s):  
Péter Nagy ◽  
Nadia Rohbeck ◽  
Zoltán Hegedűs ◽  
Johann Michler ◽  
László Pethö ◽  
...  
Keyword(s):  
Elastic Modulus ◽  
Crystallite Size ◽  
Physical Vapor Deposition ◽  
Defect Density ◽  
Lattice Defect ◽  
Chemical Compositions ◽  
Line Profile Analysis ◽  
Face Centered Cubic ◽  
Complex Alloy ◽  
Wide Range

A nanocrystalline Co-Cr-Ni-Fe compositional complex alloy (CCA) film with a thickness of about 1 micron was produced by a multiple-beam-sputtering physical vapor deposition (PVD) technique. The main advantage of this novel method is that it does not require alloy targets, but rather uses commercially pure metal sources. Another benefit of the application of this technique is that it produces compositional gradient samples on a disk surface with a wide range of elemental concentrations, enabling combinatorial analysis of CCA films. In this study, the variation of the phase composition, the microstructure (crystallite size and defect density), and the mechanical performance (hardness and elastic modulus) as a function of the chemical composition was studied in a combinatorial Co-Cr-Ni-Fe thin film sample that was produced on a surface of a disk with a diameter of about 10 cm. The spatial variation of the crystallite size and the density of lattice defects (e.g., dislocations and twin faults) were investigated by X-ray diffraction line profile analysis performed on the patterns taken by synchrotron radiation. The hardness and the elastic modulus were measured by the nanoindentation technique. It was found that a single-phase face-centered cubic (fcc) structure was formed for a wide range of chemical compositions. The microstructure was nanocrystalline with a crystallite size of 10–27 nm and contained a high lattice defect density. The hardness and the elastic modulus values measured for very different compositions were in the ranges of 8.4–11.8 and 182–239 GPa, respectively.

Turbulent three-dimensional dielectric electrohydrodynamic convection between two plates

2012 ◽  
Vol 696 ◽  
pp. 228-262 ◽  
Author(s):  
A. Kourmatzis ◽  
J. S. Shrimpton
Keyword(s):  
Spatial Data ◽  
Three Dimensional ◽  
Reynolds Numbers ◽  
Two Dimensions ◽  
Three Dimensions ◽  
Energy Budgets ◽  
Turbulent Regime ◽  
Scalar Flux ◽  
Wide Range ◽  
Scalar Variance

AbstractThe fundamental mechanisms responsible for the creation of electrohydrodynamically driven roll structures in free electroconvection between two plates are analysed with reference to traditional Rayleigh–Bénard convection (RBC). Previously available knowledge limited to two dimensions is extended to three-dimensions, and a wide range of electric Reynolds numbers is analysed, extending into a fully inherently three-dimensional turbulent regime. Results reveal that structures appearing in three-dimensional electrohydrodynamics (EHD) are similar to those observed for RBC, and while two-dimensional EHD results bear some similarities with the three-dimensional results there are distinct differences. Analysis of two-point correlations and integral length scales show that full three-dimensional electroconvection is more chaotic than in two dimensions and this is also noted by qualitatively observing the roll structures that arise for both low (${\mathit{Re}}_{E} = 1$) and high electric Reynolds numbers (up to ${\mathit{Re}}_{E} = 120$). Furthermore, calculations of mean profiles and second-order moments along with energy budgets and spectra have examined the validity of neglecting the fluctuating electric field ${ E}_{i}^{\ensuremath{\prime} } $ in the Reynolds-averaged EHD equations and provide insight into the generation and transport mechanisms of turbulent EHD. Spectral and spatial data clearly indicate how fluctuating energy is transferred from electrical to hydrodynamic forms, on moving through the domain away from the charging electrode. It is shown that ${ E}_{i}^{\ensuremath{\prime} } $ is not negligible close to the walls and terms acting as sources and sinks in the turbulent kinetic energy, turbulent scalar flux and turbulent scalar variance equations are examined. Profiles of hydrodynamic terms in the budgets resemble those in the literature for RBC; however there are terms specific to EHD that are significant, indicating that the transfer of energy in EHD is also attributed to further electrodynamic terms and a strong coupling exists between the charge flux and variance, due to the ionic drift term.

scholarly journals Application of Dendrimers for Treating Parasitic Diseases

Pharmaceutics ◽  
2021 ◽  
Vol 13 (3) ◽  
pp. 343
Author(s):  
Veronica Folliero ◽  
Carla Zannella ◽  
Annalisa Chianese ◽  
Debora Stelitano ◽  
Annalisa Ambrosino ◽  
...  
Keyword(s):  
Drug Delivery ◽  
Water Solubility ◽  
Parasitic Infection ◽  
Three Dimensional ◽  
Medical Knowledge ◽  
High Ratio ◽  
Molecular Volume ◽  
Parasitic Infections ◽  
Parasitic Diseases ◽  
Wide Range

Despite advances in medical knowledge, parasitic diseases remain a significant global health burden and their pharmacological treatment is often hampered by drug toxicity. Therefore, drug delivery systems may provide useful advantages when used in combination with conventional therapeutic compounds. Dendrimers are three-dimensional polymeric structures, characterized by a central core, branches and terminal functional groups. These nanostructures are known for their defined structure, great water solubility, biocompatibility and high encapsulation ability against a wide range of molecules. Furthermore, the high ratio between terminal groups and molecular volume render them a hopeful vector for drug delivery. These nanostructures offer several advantages compared to conventional drugs for the treatment of parasitic infection. Dendrimers deliver drugs to target sites with reduced dosage, solving side effects that occur with accepted marketed drugs. In recent years, extensive progress has been made towards the use of dendrimers for therapeutic, prophylactic and diagnostic purposes for the management of parasitic infections. The present review highlights the potential of several dendrimers in the management of parasitic diseases.

scholarly journals An Overview on the Rheology, Mechanical Properties, Durability, 3D Printing, and Microstructural Performance of Nanomaterials in Cementitious Composites

Materials ◽  
2021 ◽  
Vol 14 (11) ◽  
pp. 2950
Author(s):  
Hongwei Song ◽  
Xinle Li
Keyword(s):  
Mechanical Properties ◽  
3D Printing ◽  
Three Dimensional ◽  
Cementitious Materials ◽  
Research Area ◽  
Cementitious Composites ◽  
Split Tensile Strength ◽  
Contour Crafting ◽  
Wide Range ◽  
Active Research

The most active research area is nanotechnology in cementitious composites, which has a wide range of applications and has achieved popularity over the last three decades. Nanoparticles (NPs) have emerged as possible materials to be used in the field of civil engineering. Previous research has concentrated on evaluating the effect of different NPs in cementitious materials to alter material characteristics. In order to provide a broad understanding of how nanomaterials (NMs) can be used, this paper critically evaluates previous research on the influence of rheology, mechanical properties, durability, 3D printing, and microstructural performance on cementitious materials. The flow properties of fresh cementitious composites can be measured using rheology and slump. Mechanical properties such as compressive, flexural, and split tensile strength reveal hardened properties. The necessary tests for determining a NM’s durability in concrete are shrinkage, pore structure and porosity, and permeability. The advent of modern 3D printing technologies is suitable for structural printing, such as contour crafting and binder jetting. Three-dimensional (3D) printing has opened up new avenues for the building and construction industry to become more digital. Regardless of the material science, a range of problems must be tackled, including developing smart cementitious composites suitable for 3D structural printing. According to the scanning electron microscopy results, the addition of NMs to cementitious materials results in a denser and improved microstructure with more hydration products. This paper provides valuable information and details about the rheology, mechanical properties, durability, 3D printing, and microstructural performance of cementitious materials with NMs and encourages further research.

scholarly journals Polymer cyclization for the emergence of hierarchical nanostructures

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Chaojian Chen ◽  
Manjesh Kumar Singh ◽  
Katrin Wunderlich ◽  
Sean Harvey ◽  
Colette J. Whitfield ◽  
...  
Keyword(s):  
Self Assembly ◽  
Three Dimensional ◽  
Hierarchical Structures ◽  
Structural Similarity ◽  
Vital Role ◽  
Nanomaterial Synthesis ◽  
Wide Range ◽  
Linear Poly ◽  
Polymer Folding ◽  
Dynamics Simulations

AbstractThe creation of synthetic polymer nanoobjects with well-defined hierarchical structures is important for a wide range of applications such as nanomaterial synthesis, catalysis, and therapeutics. Inspired by the programmability and precise three-dimensional architectures of biomolecules, here we demonstrate the strategy of fabricating controlled hierarchical structures through self-assembly of folded synthetic polymers. Linear poly(2-hydroxyethyl methacrylate) of different lengths are folded into cyclic polymers and their self-assembly into hierarchical structures is elucidated by various experimental techniques and molecular dynamics simulations. Based on their structural similarity, macrocyclic brush polymers with amphiphilic block side chains are synthesized, which can self-assemble into wormlike and higher-ordered structures. Our work points out the vital role of polymer folding in macromolecular self-assembly and establishes a versatile approach for constructing biomimetic hierarchical assemblies.

scholarly journals A developmentally descriptive method for quantifying shape in gastropod shells

2020 ◽  
Vol 17 (163) ◽  
pp. 20190721
Author(s):  
J. Larsson ◽  
A. M. Westram ◽  
S. Bengmark ◽  
T. Lundh ◽  
R. K. Butlin
Keyword(s):  
Empirical Studies ◽  
Three Dimensional ◽  
Shell Shape ◽  
Large Set ◽  
Littorina Saxatilis ◽  
Shape Variation ◽  
Gastropod Shell ◽  
Geometric Morphometric ◽  
Wide Range ◽  
Descriptive Method

The growth of snail shells can be described by simple mathematical rules. Variation in a few parameters can explain much of the diversity of shell shapes seen in nature. However, empirical studies of gastropod shell shape variation typically use geometric morphometric approaches, which do not capture this growth pattern. We have developed a way to infer a set of developmentally descriptive shape parameters based on three-dimensional logarithmic helicospiral growth and using landmarks from two-dimensional shell images as input. We demonstrate the utility of this approach, and compare it to the geometric morphometric approach, using a large set of Littorina saxatilis shells in which locally adapted populations differ in shape. Our method can be modified easily to make it applicable to a wide range of shell forms, which would allow for investigations of the similarities and differences between and within many different species of gastropods.

scholarly journals A Review on Biosensors and Recent Development of Nanostructured Materials-Enabled Biosensors

Sensors ◽  
2021 ◽  
Vol 21 (4) ◽  
pp. 1109
Author(s):  
Varnakavi. Naresh ◽  
Nohyun Lee
Keyword(s):  
High Surface ◽  
Three Dimensional ◽  
Biological Response ◽  
Volume Ratio ◽  
Recent Decade ◽  
Disease Diagnosis ◽  
Electrical Signal ◽  
Detection Sensitivity ◽  
Wide Range ◽  
Color Tunability

A biosensor is an integrated receptor-transducer device, which can convert a biological response into an electrical signal. The design and development of biosensors have taken a center stage for researchers or scientists in the recent decade owing to the wide range of biosensor applications, such as health care and disease diagnosis, environmental monitoring, water and food quality monitoring, and drug delivery. The main challenges involved in the biosensor progress are (i) the efficient capturing of biorecognition signals and the transformation of these signals into electrochemical, electrical, optical, gravimetric, or acoustic signals (transduction process), (ii) enhancing transducer performance i.e., increasing sensitivity, shorter response time, reproducibility, and low detection limits even to detect individual molecules, and (iii) miniaturization of the biosensing devices using micro-and nano-fabrication technologies. Those challenges can be met through the integration of sensing technology with nanomaterials, which range from zero- to three-dimensional, possessing a high surface-to-volume ratio, good conductivities, shock-bearing abilities, and color tunability. Nanomaterials (NMs) employed in the fabrication and nanobiosensors include nanoparticles (NPs) (high stability and high carrier capacity), nanowires (NWs) and nanorods (NRs) (capable of high detection sensitivity), carbon nanotubes (CNTs) (large surface area, high electrical and thermal conductivity), and quantum dots (QDs) (color tunability). Furthermore, these nanomaterials can themselves act as transduction elements. This review summarizes the evolution of biosensors, the types of biosensors based on their receptors, transducers, and modern approaches employed in biosensors using nanomaterials such as NPs (e.g., noble metal NPs and metal oxide NPs), NWs, NRs, CNTs, QDs, and dendrimers and their recent advancement in biosensing technology with the expansion of nanotechnology.

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