Results 1 to 10 of about 22,598 (262)
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 +3 more
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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 +2 more
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Developments in Atomistic and Nano Structure Evolution Mechanisms of Molten Slag Using Atomistic Simulation Methods [PDF]
NanomaterialsMolten 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 +6 more
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Simulation of kinematic Kikuchi diffraction patterns from atomistic structures
MethodsX, 2018 One of the limitations of atomistic simulations is that many of the computational tools used to extract structural information from atomic trajectories provide metrics that are not directly compatible with experiments for validation.
Adam D. Herron +4 more
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Advances in Mechanical Engineering, 2017 The hybrid atomistic–continuum coupling method based on domain decomposition serves as an important tool for the microfluidic simulation. However, major modifications to existing codes are often required to enable such simulations, which pose significant
Xiao-Guang Ren +4 more
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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 +5 more
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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 +7 more
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Atomistic Simulations of Bicelle Mixtures [PDF]
Biophysical Journal, 2010 Mixtures of long- and short-tail phosphatidylcholine lipids are known to self-assemble into a variety of aggregates combining flat bilayerlike and curved micellelike features, commonly called bicelles. Atomistic simulations of bilayer ribbons and perforated bilayers containing dimyristoylphosphatidylcholine (DMPC, di-C(14) tails) and ...
Jiang, Yong, Wang, Hao, Kindt, James T.
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Atomistic Simulation of Creep in a Nanocrystal [PDF]
Physical Review Letters, 2010 We describe a method to simulate on macroscopic time scales the stress relaxation in an atomistic nanocrystal model under an imposed strain. Using a metadynamics algorithm for transition state pathway sampling we follow the full evolution of a classical anelastic relaxation event, with relaxation times governed by the nanoscale microstructure ...
Lau, Timothy T. +2 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 +3 more
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