Synthesis-atomic structure-properties relationships in metallic nanoparticles by total scattering experiments and 3D computer simulations: case of Pt–Ru nanoalloy catalysts

Nanoscale ◽  
2015 ◽  
Vol 7 (17) ◽  
pp. 8122-8134 ◽  
Author(s):  
Binay Prasai ◽  
Yang Ren ◽  
Shiyao Shan ◽  
Yinguang Zhao ◽  
Hannah Cronk ◽  
...  
Keyword(s):  
Functional Properties ◽  
Computer Simulations ◽  
3D Modeling ◽  
Atomic Structure ◽  
Metallic Nanoparticles ◽  
Total Scattering ◽  
Structure Properties

Total scattering coupled to 3D modeling resolves 3D atomic structure of metallic NPs providing clues to optimizing their functional properties.

Structure–Properties Correlation in Si Nanoparticles by Total Scattering and Computer Simulations

2013 ◽  
Vol 25 (11) ◽  
pp. 2365-2371 ◽  
Author(s):  
Valeri Petkov ◽  
Colin M. Hessel ◽  
Justine Ovtchinnikoff ◽  
Adrien Guillaussier ◽  
Brian A. Korgel ◽  
...  
Keyword(s):  
Computer Simulations ◽  
Total Scattering ◽  
Si Nanoparticles ◽  
Structure Properties

scholarly journals The atomic structure of a MgCo2O4 nanoparticle for a positive electrode of a Mg rechargeable battery

2019 ◽  
Vol 55 (17) ◽  
pp. 2517-2520 ◽  
Author(s):  
Naoto Kitamura ◽  
Yuhei Tanabe ◽  
Naoya Ishida ◽  
Yasushi Idemoto
Keyword(s):  
Monte Carlo ◽  
Atomic Structure ◽  
Positive Electrode ◽  
Scattering Data ◽  
Rechargeable Battery ◽  
Reverse Monte Carlo ◽  
Spinel Type ◽  
Total Scattering ◽  
X Ray ◽  
Neutron Total Scattering

The atomic structure of a spinel-type MgCo2O4 nanoparticle was investigated by the reverse Monte Carlo modelling using X-ray and neutron total scattering data.

scholarly journals Structures and properties of phosphate-based bioactive glasses from computer simulation: a review

2017 ◽  
Vol 5 (27) ◽  
pp. 5297-5306 ◽  
Author(s):  
Jamieson K. Christie ◽  
Richard I. Ainsworth ◽  
Sergio E. Ruiz Hernandez ◽  
Nora H. de Leeuw
Keyword(s):  
Computer Simulation ◽  
Computer Simulations ◽  
Atomic Structure ◽  
Phosphate Glasses ◽  
Structure And Properties ◽  
Bioactive Glasses ◽  
Structures And Properties

Computer simulations have enabled breakthroughs in understanding the connections between the atomic structure and properties of bioactive phosphate glasses.

Analytical method for calculating atomic structures based on the variational method for many-electron atomic structure in plasmas

2020 ◽  
Vol 98 (10) ◽  
pp. 959-969
Author(s):  
Kun Ma ◽  
Zhanbin Chen
Keyword(s):  
Variational Method ◽  
Atomic Structure ◽  
Quantum Plasma ◽  
Hartree Fock ◽  
Atomic Structures ◽  
Relativistic Mass ◽  
The One ◽  
Debye Plasma ◽  
Plasma Applications ◽  
Structure Properties

Within the framework of the Hartree–Fock method and the irreducible tensor theory, we have proposed an analytic formula for calculating the nonrelativistic energies of many-electron atoms. The relativistic mass, the one- and two-body Darwin, the spin–spin contact interaction, and the orbit–orbit interaction corrections to the energies are considered to make the results more precise. The angular interactions and spin sums involved in the formula are worked out explicitly using the irreducible theory. A program based on the variational method is developed to calculate the wave functions and atomic structure properties. The energies of the 1sns 1,3S (n = 1–4) and 1snp 1,3P (n = 2–4) states of the exemplary ions Ar16+, Fe24+, and Kr34+ in both Debye plasma and quantum plasma environments are given. Moreover, we analyzed the evolution of plasma screening parameters and provided some rules for practical and rapid evaluation in plasma applications.

scholarly journals Structural Features, Modification, and Functionalities of Beta-Glucan

Fibers ◽  
2019 ◽  
Vol 8 (1) ◽  
pp. 1 ◽  
Author(s):  
Ramandeep Kaur ◽  
Minaxi Sharma ◽  
Dawei Ji ◽  
Min Xu ◽  
Dominic Agyei
Keyword(s):  
Molecular Weight ◽  
Functional Properties ◽  
Food Industry ◽  
Food Product ◽  
Structural Features ◽  
Enzyme Hydrolysis ◽  
Beta Glucan ◽  
Chemical Agents ◽  
Method Of Extraction ◽  
Structure Properties

Β-glucan is a strongly hydrophilic non-starchy polysaccharide, which, when incorporated in food, is renowned for its ability to alter functional characteristics such as viscosity, rheology, texture, and sensory properties of the food product. The functional properties of β-glucans are directly linked to their origin/source, molecular weight, and structural features. The molecular weight and structural/conformational features are in turn influenced by method of extraction and modification of the β-glucan. For example, whereas physical modification techniques influence only the spatial structures, modification by chemical agents, enzyme hydrolysis, mechanical treatment, and irradiation affect both spatial conformation and primary structures of β-glucan. Consequently, β-glucan can be modified (via one or more of the aforementioned techniques) into forms that have desired morphological, rheological, and (bio)functional properties. This review describes how various modification techniques affect the structure, properties, and applications of β-glucans in the food industry.

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