Results 1 to 10 of about 81,066 (235)

Viscoelastic Response of Neurofilaments: An Atomistic Simulation Approach [PDF]

Biomolecules, 2021
Existent literature has limitations regarding the mechanical behavior of axonal cytoskeletal components in a high strain rate scenario, which is mainly due to limitations regarding the structure of some components such as tau protein and neurofilaments ...
Md Ishak Khan, Fuad Hasan, Khandakar Abu Hasan Al Mahmud, Ashfaq Adnan   +3 more
doaj   +2 more sources

Nonequilibrium Thermodynamics of Polymeric Liquids via Atomistic Simulation [PDF]

Entropy, 2022
The challenge of calculating nonequilibrium entropy in polymeric liquids undergoing flow was addressed from the perspective of extending equilibrium thermodynamics to include internal variables that quantify the internal microstructure of chain-like ...
Brian Joseph Edwards, Mohammad Hadi Nafar Sefiddashti, Bamin Khomami   +2 more
doaj   +2 more sources

Developments in Atomistic and Nano Structure Evolution Mechanisms of Molten Slag Using Atomistic Simulation Methods [PDF]

Nanomaterials
Molten slag has different properties depending on its composition. The relationship between its composition, structure, and properties has been the focus of attention in industrial manufacturing processes.
Chunhe Jiang, Kejiang Li, Zhisheng Bi, Shufang Ma, Jianliang Zhang, Bo Liu, Jiaqi Li   +6 more
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Puzzles of Surface Segregation in Binary Pt–Pd Nanoparticles: Molecular Dynamics and Thermodynamic Simulations

Metals, 2023
Up till now, there have been extremely contradictory opinions and inadequate results concerning surface segregation in binary platinum–palladium (Pt–Pd) nanoparticles, including the problems regarding segregating components, as well as the size and ...
Vladimir Samsonov, Alexander Romanov, Igor Talyzin, Alexander Lutsay, Dmitriy Zhigunov, Vladimir Puytov   +5 more
doaj   +1 more source

Challenges and opportunities in atomistic simulations of glasses: a review

Comptes Rendus. Géoscience, 2022
Atomistic modeling and simulations have been pivotal in our understanding of the glassy state. Indeed, atomistic modeling offers direct access to the structure and dynamics of atoms in glasses—which is typically hidden from conventional experiments ...
Liu, Han, Zhao, Zhangji, Zhou, Qi, Chen, Ruoxia, Yang, Kai, Wang, Zhe, Tang, Longwen, Bauchy, Mathieu   +7 more
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Combined application of atomistic and thermodynamic simulations to investigation of size dependence of the melting temperature of metal nanoparticles [PDF]

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2017
An approach to simulation of the nanoparticle melting is discussed which combines thermodynamic and atomistic (molecular dynamics) simulation of objects under consideration.
V.M. Samsonov, I.V. Talyzin, S.A. Vasilyev, A.Yu. Kartoshkin   +3 more
doaj   +1 more source

First-Principles Simulation—Nano-Theory

Crystals, 2021
First-principles (or ab initio) simulation is one of the most significant theoretical approaches to study and model systems at the atomistic level [...]
Paolo Restuccia
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Substitutions in Nd5−xTbxMo3O16+δ Series: Phase Formation, Atomistic Modeling, and Crystal Structure of Nd5Mo3O16+δ-Based Solid Solutions

Journal of Chemistry, 2023
Samples of the Nd5−xTbxMo3O16+δ series were obtained by solid-state synthesis from metal oxides at 1050°C. The formation of solid solutions based on cubic and monoclinic phases and a two-phase region between them was observed in the Nd5−xTbxMo3O16+δ ...
Konstantin A. Chebyshev, Nelly I. Selikova, Lyudmila V. Pasechnik, A. V. Ignatov   +3 more
doaj   +1 more source

Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed Phases

Crystals, 2016
The moments of the electronic density-of-states provide a robust and transparent means for the characterization of crystal structures. Using d-valent canonical tight-binding, we compute the moments of the crystal structures of topologically close-packed (
Thomas Hammerschmidt, Alvin Noe Ladines, Jörg Koßmann, Ralf Drautz   +3 more
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BioAFMviewer software for simulation atomic force microscopy of molecular structures and conformational dynamics

Journal of Structural Biology: X, 2023
Atomic force microscopy (AFM) and high-speed scanning have significantly advanced real time observation of biomolecular dynamics, with applications ranging from single molecules to the cellular level.
Romain Amyot, Noriyuki Kodera, Holger Flechsig   +2 more
doaj   +1 more source