Relevant bibliographies by topics / Atomistic-continuum model parameters

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Academic literature on the topic 'Atomistic-continuum model parameters'

Author: Grafiati
Published: 6 September 2023

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Journal articles on the topic "Atomistic-continuum model parameters"

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Johansson, Petter, Andreas Carlson, and Berk Hess. "Water–substrate physico-chemistry in wetting dynamics." Journal of Fluid Mechanics 781 (September 28, 2015): 695–711. http://dx.doi.org/10.1017/jfm.2015.517.

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We consider the wetting of water droplets on substrates with different chemical composition and molecular spacing, but with an identical equilibrium contact angle. A combined approach of large-scale molecular dynamics simulations and a continuum phase field model allows us to identify and quantify the influence of the microscopic physics at the contact line on the macroscopic droplet dynamics. We show that the substrate physico-chemistry, in particular hydrogen bonding, can significantly alter the flow. Since the material parameters are systematically derived from the atomistic simulations, ou
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Hudson, Thomas, Patrick van Meurs, and Mark Peletier. "Atomistic origins of continuum dislocation dynamics." Mathematical Models and Methods in Applied Sciences 30, no. 13 (2020): 2557–618. http://dx.doi.org/10.1142/s0218202520500505.

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This paper focuses on the connections between four stochastic and deterministic models for the motion of straight screw dislocations. Starting from a description of screw dislocation motion as interacting random walks on a lattice, we prove explicit estimates of the distance between solutions of this model, an SDE system for the dislocation positions, and two deterministic mean-field models describing the dislocation density. The proof of these estimates uses a collection of various techniques in analysis and probability theory, including a novel approach to establish propagation-of-chaos on a
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RAHMAN, R., and A. HAQUE. "A PERIDYNAMICS FORMULATION BASED HIERARCHICAL MULTISCALE MODELING APPROACH BETWEEN CONTINUUM SCALE AND ATOMISTIC SCALE." International Journal of Computational Materials Science and Engineering 01, no. 03 (2012): 1250029. http://dx.doi.org/10.1142/s2047684112500297.

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In this paper, a multiscale modeling framework has been established between peridynamics and atomistic models. Peridynamics (PD) formulation is based on continuum theory implying nonlocal force based interactions. Peridynamics (PD) and molecular dynamics (MD) have similarities since both use nonlocal force based interaction. It means continuum points in PD and MD atoms are separated by finite distance and exert force upon each other. In this work PD based continuum model of epoxy polymer is defined by meshless Lagrangian particles. MD is coupled with PD based continuum model through a hierarch
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4

Mikeš, Karel, and Milan Jirásek. "Quasicontinuum Simulation of Nanotextile Based on the Microplane Model." Key Engineering Materials 714 (September 2016): 143–47. http://dx.doi.org/10.4028/www.scientific.net/kem.714.143.

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The quasicontinuum (QC) method is a relatively new computational technique, which combines fast continuum and exact atomistic approaches. The key idea of QC is to reduce the computational cost by reducing degrees of freedom of the fully atomistic approach. In this work, a material model based on the idea of microplanes is used to realize the QC simplification. A formulation convenient for numerical simulation of materials with the structure similar to nanotextile is proposed. The relations between microscopic and macroscopic parameters are derived. Numerical tests show that the proposed model
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Farafonov, Vladimir, Alexander Lebed, and Nikolay Mchedlov-Petrossyan. "CONTINUUM ELECTROSTATICS INVESTIGATION OF IONIC MICELLES USING ATOMISTIC MODELS." Ukrainian Chemistry Journal 87, no. 6 (2021): 55–69. http://dx.doi.org/10.33609/2708-129x.87.06.2021.55-69.

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The key parameter related to the structure of the electric double layer of ionic surfactant micelles – electrostatic potential – is considered. A brief overview of experimental methods and theoretical models for estimating electrostatic potential- is given. The calculating method for the electrostatic potential based on a numerical solution of the Poisson-Boltzmann equation using an atomistic model of anionic surfactant micelle - is proposed. The parameters necessary for the construction of atomistic models - are obtained from molecular dynamic modeling. The electrostatic potentials for the mi
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Huang, Dan, Mengwei Wang, and Guangda Lu. "Continuum Fracture Analysis and Molecular Dynamic Study on Crack Initiation and Propagation in Nanofilms." Journal of Nanomaterials 2014 (2014): 1–7. http://dx.doi.org/10.1155/2014/732434.

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Crack initiation and propagation in a nanostructured nickel film were studied by molecular dynamic simulation as well as an interatomic-potential-based continuum approach. In the molecular dynamic simulation, the interatomic potential was described by using Embedded Atom Method (EAM), and a reduced 2D plane model was employed to simulate the mechanical behavior of nanofilms. Atomistic simulation shows that the reduced plane model in this paper can not only reveal the physical nature of crack initiation clearly but also give the critical time of crack initiation accurately as the continuum frac
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7

Ghorai, Amitava. "A Review of some Theoretical Models for Point Defect Calculations." Defect and Diffusion Forum 329 (July 2012): 81–0. http://dx.doi.org/10.4028/www.scientific.net/ddf.329.81.

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A Brief Sketch of Different Models for the Calculation of Defect Parameters in Metals and Alloys, Comparison of Data and Limitations Has Been Reviewed here; Especially Relaxations due to a Vacancy Type of Point Defect, its Formation, Migration, Activation Energies and Related other Parameters Based upon the Present Experimental Status. the Models Reviewed Are the Bond Model, Continuum Model, Semi-Discrete Model, Jellium Model, Thermodynamic Model, Lattice Statics Model, Atomistic Continuum Model and Pseudopotential Model. the Main Thrust Concerns the Last Model. the Taylor, Vashishta and Singw
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8

Español, Malena I., Dmitry Golovaty, and J. Patrick Wilber. "Discrete-to-continuum modelling of weakly interacting incommensurate two-dimensional lattices." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474, no. 2209 (2018): 20170612. http://dx.doi.org/10.1098/rspa.2017.0612.

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In this paper, we derive a continuum variational model for a two-dimensional deformable lattice of atoms interacting with a two-dimensional rigid lattice. The starting point is a discrete atomistic model for the two lattices which are assumed to have slightly different lattice parameters and, possibly, a small relative rotation. This is a prototypical example of a three-dimensional system consisting of a graphene sheet suspended over a substrate. We use a discrete-to-continuum procedure to obtain the continuum model which recovers both qualitatively and quantitatively the behaviour observed in
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Kumari, Sweta, Sri Sadgun Reddy Pulagam, and Amlan Dutta. "Nucleation of Twinning Dislocation Loop in Pt: A Computational Approach." International Journal of Innovative Research in Physics 3, no. 1 (2021): 11–18. http://dx.doi.org/10.15864/ijiip.3102.

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Twinning plays a critical part in the plastic deformation of the materials and the strengthening mechanisms and is hence considered as one of the most prevalent deformation mechanisms in metals. Because to the high stacking fault energy of the fcc metals like Al, Pd, and Pt, the extended dislocations are believed to be energetically favored over isolated partials, thereby rendering deformation twinning unfeasible. Nevertheless, some recent experimental researches have confirmed a potential deformation twinning pathway in nanocrystalline platinum. This alternate-shear mechanism has a much lower
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10

Chen, Ching, Sergey Galitskiy, Avanish Mishra, and Avinash M. Dongare. "Modeling laser interactions with aluminum and tantalum targets using a hybrid atomistic-continuum model." Journal of Applied Physics 133, no. 10 (2023): 105901. http://dx.doi.org/10.1063/5.0138389.

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A hybrid atomistic-continuum method can model the microstructure evolution of metals subjected to laser irradiation. This method combines classical molecular dynamics (MD) simulations with the two-temperature model (TTM) to account for the laser energy absorption and heat diffusion behavior. Accurate prediction of the temperature evolution in the combined MD-TTM method requires reliable accuracy in electron heat capacity, electron thermal conductivity, and electron–phonon coupling factor across the temperatures generated. This study uses the electronic density of states (DOS) obtained from fir
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Conference papers on the topic "Atomistic-continuum model parameters"

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Karami, G. "An Equivalent Continuum-Atomistic Characterization Model for Nanographitic Materials." In ASME 2005 International Mechanical Engineering Congress and Exposition. ASMEDC, 2005. http://dx.doi.org/10.1115/imece2005-81858.

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An equivalent continuum-atomistic algorithm is proposed for carbon-based structures such as nano-scale graphene platelets (NGPs) and carbon nanotubes (CNTs) individually or as stiffeners with polymers. This equivalent continuum-atomistic model will account for the nonlocal effect at the atomistic level and will be a highly accurate mean to determine the bulk properties of graphene-structured materials from its atomistic parameters. In the model, the equivalent continuum and atomic domains are analyzed by finite elements and molecular dynamics finite element-based where atoms stand as nodes in
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Gao, Wei, William S. Oates, Paul R. Miles, and Ralph C. Smith. "Application of the Maximum Entropy Method to Multifunctional Materials for Data Fusion and Uncertainty Quantification." In ASME 2018 Conference on Smart Materials, Adaptive Structures and Intelligent Systems. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/smasis2018-7960.

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Bayesian statistics is a quintessential tool for model validation in many applications including smart materials, adaptive structures, and intelligent systems. It typically uses either experimental data or high-fidelity simulations to infer model parameter uncertainty of reduced order models due to experimental noise and homogenization of quantum or atomistic behavior. When heterogeneous data is available for Bayesian inference, open questions remain on appropriate methods to fuse data and avoid inappropriate weighting on individual data sets. To address this issue, we implement a Bayesian sta
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3

Yang, Xiaofan, and Z. Charlie Zheng. "Continuum/Nano-Scale Simulation of Surface Diffusion Process in Flow." In ASME 2011 International Mechanical Engineering Congress and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/imece2011-62960.

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Fluid transport with diffusion through micro-/nano-channels is found in many natural phenomena and industrial processes, including fluid transport or diffusion through nano-materials, molecular/atomistic transfer across nuclear pores or in the MEMS devices among other applications. Those nano-pores can be treated as nano-channels in the thin layers of the membranes. The transport phenomena of fluid in such small confined channels, usually in the size of ten molecular diameters or less, differs significantly from its bulk behaviors and cannot be described with continuum theory. In this case, mo
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