scholarly journals MPolSys Modeler, a tool for computational modeling of linear polymer systems

2021 ◽  
Vol 10 (16) ◽  
pp. e359101624007
Author(s):  
Filipe Morais Frade de Faria ◽  
Reginaldo Gonçalves Leão Junior
Keyword(s):  
Computational Study ◽  
Polymeric Chain ◽  
New Materials ◽  
Classical Dynamic ◽  
Potential Models ◽  
Polymer Systems ◽  
Python Language ◽  
Dynamic Relationships ◽  
Constituent Elements ◽  
Positive Results

The computational study of intermolecular relationships of a given material can be used as a route for predicting quantities impossible or difficult to be determined experimentally. Furthermore properties of new materials can also be predicted by techniques of this type, when they are still in the modeling phase. This technique reproduces the classical dynamic relationships between the constituent elements of the material, atoms or unicorpuscular approximations of molecules, from interaction potential models called force fields. This work aims to develop a tool that performs the composition of linear polymeric chain systems through a self-avoided walk. For this, the concept of self-experimentation of long walks (SAWLC) was used, together with the Python language to develop MpolSys Modeler. This tool is a non-overlapping polymer chain generator, which in turn generates outputs that can be used as input to Moltemplate. To validate the tool's results, experiments were carried out in which the numbers and polymerization chains of the simulated polymer were varied, observing the overlap or not of the molecules that make up the simulation. At the end of the simulations, there were positive results that indicate a promising usage of the tool for the creation of polymers with a high number of chains and degrees of polymerization.

scholarly journals Predicting the bulk modulus of single-layer covalent organic frameworks with square-lattice topology from molecular building-block properties

Nanoscale ◽  
2021 ◽  
Author(s):  
Antonios Raptakis ◽  
Arezoo Dianat ◽  
Alexander Croy ◽  
Gianaurelio Cuniberti
Keyword(s):  
Bulk Modulus ◽  
Elastic Properties ◽  
Building Block ◽  
Rational Design ◽  
Computational Study ◽  
Single Layer ◽  
Building Blocks ◽  
Square Lattice ◽  
New Materials ◽  
Molecular Building Block

This computational study establishes a correlation between the elastic properties of COFs and their building-blocks towards the rational design of new materials with tailored properties.

Effect of pre-shearing treatment on the molecular structure, fibrillogenesis behavior and gel properties of collagen

2020 ◽  
Vol 44 (17) ◽  
pp. 6760-6770
Author(s):  
Lang He ◽  
Jian Yang ◽  
Chengzhi Xu ◽  
Sheng Li ◽  
Benmei Wei ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Type I Collagen ◽  
Type I ◽  
New Materials ◽  
Gel Properties ◽  
Polymer Systems ◽  
Structures And Properties

The shearing treatment of type-I collagen may be applied to other proteins or aggregated polymer systems to obtain new materials with different structures and properties.

scholarly journals Computational Study of Novel Semiconducting Sc2CT2 (T = F, Cl, Br) MXenes for Visible-Light Photocatalytic Water Splitting

Materials ◽  
2021 ◽  
Vol 14 (16) ◽  
pp. 4739
Author(s):  
Shaoying Guo ◽  
Hao Lin ◽  
Jiapeng Hu ◽  
Zhongliang Su ◽  
Yinggan Zhang
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
First Principles ◽  
Computational Study ◽  
Redox Potentials ◽  
First Principles Calculations ◽  
New Materials ◽  
Photocatalytic Water Splitting ◽  
Optical Absorbance ◽  
Light Region

Seeking candidate photocatalysts for photocatalytic water splitting, via visible light, is of great interest and importance. In this study, we have comprehensively explored the crystal structures, electronic properties, and optical absorbance of two-dimensional (2D) Sc2CT2 (T = F, Cl, Br) MXenes and their corresponding photocatalytic water splitting, under the visible-light region, by first-principles calculations. Herein, we have proposed that 2D Sc2CT2 MXenes can be fabricated from their layered bulk compounds, alternatively to the traditional chemical etching method. Creatively, we proposed Sc2CT2 (T = F, Br) as new materials; the band edge alignments of Sc2CF2 can be tuned to meet the water redox potentials at pH = 8.0. It is highlighted that Sc2CF2 shows outstanding optical spectra harvested under visible-light wavelength regions, and efficient separation of photo-induced electrons and holes in different zones. These present results provide eloquent evidence and open a new door on the photocatalysis applications of such novel semiconducting MXenes.

Multiscale molecular modelling for the design of nanostructured polymer systems: industrial applications

2020 ◽  
Vol 5 (9) ◽  
pp. 1447-1476
Author(s):  
Maurizio Fermeglia ◽  
Andrea Mio ◽  
Suzana Aulic ◽  
Domenico Marson ◽  
Erik Laurini ◽  
...  
Keyword(s):  
Molecular Modelling ◽  
Materials Science ◽  
Industrial Applications ◽  
Accurate Prediction ◽  
New Materials ◽  
Computational Materials Science ◽  
Polymer Systems ◽  
Prediction Of Properties ◽  
Nanostructured Polymer ◽  
Computational Materials

One of the major goals of computational materials science is the rapid and accurate prediction of properties of new materials.

scholarly journals Study on the Topic Mining and Dynamic Visualization in View of LDA Model

2018 ◽  
Vol 13 (1) ◽  
pp. 204 ◽  
Author(s):  
Ting Xie ◽  
Ping Qin ◽  
Libo Zhu
Keyword(s):  
Semantic Information ◽  
Information Science ◽  
Topic Model ◽  
Library And Information Science ◽  
Dynamic Visualization ◽  
Python Language ◽  
The Many ◽  
Dynamic Relationships ◽  
Large Corpus ◽  
Topic Mining

Text topic mining and visualization are the basis for clustering the topics， distinguishing front topics and hot topics. This paper constructs the LDA topic model based on Python language and researches topic mining， clustering and dynamic visualization，taking the metrology of Library and information science in 2017 as an example. In this model，parameter and parameter are estimated by Gibbs sampling，and the best topic number was determined by coherence scores. The topic mining based on the LDA model can well simulate the semantic information of the large corpus，and make the corpus not limited to the key words. The bubble bar graph of the topic-words can present the many-to-many dynamic relationships between the topic and words.

VN/TiN, CrN/TiN and MnN/TiN superlattices, new materials for hard coatings: a computational study

2017 ◽  
Vol 11 (23) ◽  
pp. 1131-1139
Author(s):  
Miguel J. Espitia R. ◽  
John Hernan Diaz Forero ◽  
Octavio Jose Salcedo Parra
Keyword(s):  
Computational Study ◽  
Hard Coatings ◽  
New Materials

In silico design of self-assembly nanostructured polymer systems by multiscale molecular modeling

2019 ◽  
Vol 6 (3) ◽  
pp. 1-10
Author(s):  
Erik Laurini ◽  
Domenico Marson ◽  
Maurizio Fermeglia ◽  
Sabrina Pricl
Keyword(s):  
Molecular Modeling ◽  
Self Assembly ◽  
In Silico ◽  
Biomedical Applications ◽  
Real Data ◽  
New Materials ◽  
Computational Tools ◽  
Polymer Systems ◽  
Nanostructured Polymer ◽  
Fast Development

The fast development of digitalization and computational science is opening new possibilities for a rapid design of new materials. Computational tools coupled with focused experiments can be successfully used for the design of new nanostructured materials in different sectors, particularly in the area of biomedical applications. This paper starts with a general introduction on the future of computational tools for the design of new materials and introduces the paradigm of multiscale molecular modeling. It then continues with the description of the multiscale (i.e., atomistic, mesoscale and finite element calculations) computational recipe for the prediction of novel materials and structures for biomedical applications. Finally, the comparison of in silico and experimental results on selected systems of interest in the area of life sciences is reported and discussed. The quality of the agreement obtained between virtual and real data for such complex systems indeed confirms the validity of computational tools for the design of nanostructured polymer systems for biomedical applications.

Artistic educational industry in the formation of competences and values primary education recipients

2021 ◽  
Vol 7 (Extra-C) ◽  
pp. 507-517
Author(s):  
Tamara Turchyn ◽  
Halyna Lemko ◽  
Oleksandr Kovalenko ◽  
Iryna Pyatnitska-Pozdnyakova ◽  
Nina Lypchynska ◽  
...  
Keyword(s):  
Art Education ◽  
Primary Education ◽  
Positive Thinking ◽  
State University ◽  
Primary School Students ◽  
School Students ◽  
Free Atmosphere ◽  
Aesthetic Taste ◽  
Constituent Elements ◽  
Positive Results

The purpose of the survey is to determine the constituent elements of the levels of formation of competencies and values of primary education seekers through the art education sector on the basis of a survey. The survey involved 50 teachers and 124 primary school students (Nizhyn State University name after Mykola Gogol, Ukraine. The following positive results of art education are indicated: improvement of pictorial characteristics; combination of work techniques; development of aesthetic feeling; development of imagination and fantasy; the presence of a positive thinking factor; education of aesthetic taste and respect for cultural heritage; education of creativity; creating conditions for pedagogical comfort; free atmosphere of creativity; ability to experiment; purposefulness of the process; systematic spiritual and aesthetic manifestations; stimulating creative potential.

scholarly journals Materials Challenges Facing Electrical Energy Storage

MRS Bulletin ◽  
2008 ◽  
Vol 33 (4) ◽  
pp. 411-419 ◽  
Author(s):  
M. Stanley Whittingham
Keyword(s):  
Energy Storage ◽  
Cathode Materials ◽  
Lower Cost ◽  
Storage Capacity ◽  
Electrical Energy ◽  
New Materials ◽  
Electrical Energy Storage ◽  
Electrochemical Systems ◽  
The Past ◽  
Constituent Elements

AbstractDuring the past two decades, the demand for the storage of electrical energy has mushroomed both for portable applications and for static applications. As storage and power demands have increased predominantly in the form of batteries, the system has evolved. However, the present electrochemical systems are too costly to penetrate major new markets, still higher performance is required, and environmentally acceptable materials are preferred. These limitations can be overcome only by major advances in new materials whose constituent elements must be available in large quantities in nature; nanomaterials appear to have a key role to play. New cathode materials with higher storage capacity are needed, as well as safer and lower cost anodes and stable electrolyte systems. Flywheels and pumped hydropower also have niche roles to play.

A new type of defect structure in 124-superconducting oxide revealed by HREM

1991 ◽  
Vol 49 ◽  
pp. 1092-1093
Author(s):  
R. Sharma ◽  
B.L. Ramakrishna ◽  
N.N. Thadhani ◽  
D. Hianes ◽  
Z. Iqbal
Keyword(s):  
Shock Wave ◽  
Defect Structure ◽  
Neutron Radiation ◽  
Weak Links ◽  
Defect Structures ◽  
New Materials ◽  
New Type ◽  
Current Densities ◽  
Processing Techniques ◽  
Microstructural Studies

After materials with superconducting temperatures higher than liquid nitrogen have been prepared, more emphasis has been on increasing the current densities (Jc) of high Tc superconductors than finding new materials with higher transition temperatures. Different processing techniques i.e thin films, shock wave processing, neutron radiation etc. have been applied in order to increase Jc. Microstructural studies of compounds thus prepared have shown either a decrease in gram boundaries that act as weak-links or increase in defect structure that act as flux-pinning centers. We have studied shock wave synthesized Tl-Ba-Cu-O and shock wave processed Y-123 superconductors with somewhat different properties compared to those prepared by solid-state reaction. Here we report the defect structures observed in the shock-processed Y-124 superconductors.

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