Article
Engineering, Mechanical
Mojtaba Shariati, Seyyed Sajad Mousavi Nejad Souq, Babak Azizi
Summary: This study focuses on the development of a hybrid model combining continuum and atomic models to study the surface and nonlocality effects of circular graphene nano-plates. A non-local surface elasticity model for graphene is developed using modal analysis derived from molecular dynamics simulations. The results show that the non-local surface elasticity model has the lowest error and should be used for very small radii. The findings of this study are valuable for evaluating important parameters related to the surface and non-local elasticity of two-dimensional structures.
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Atta Muhammad, Carlos Saenz Ezquerro, Rajat Srivastava, Pietro Asinari, Manuel Laspalas, Agustin Chiminelli, Matteo Fasano
Summary: This research presents a multiscale model for determining the thermophysical properties of nanofiller-enhanced thermoset polymer composites. By analyzing the properties of an epoxy resin containing bisphenol-A diglyceryl ether as the epoxy monomer and cross-linking agents, we developed a coarse-grained molecular dynamics model that accurately reproduces their thermophysical properties. Furthermore, we simulated nanocomposites made of this epoxy with graphene nanofillers and verified the results against continuum approaches, demonstrating the potential for designing composites with tunable thermophysical properties for various applications.
Article
Acoustics
J. W. Yan, W. Zhang
Summary: This paper introduces a new method to precisely measure the thickness of one-atomic materials using the atomistic-continuum method. It accurately determines the wall thickness of graphene, Young's modulus, and bending rigidity, and confirms the accuracy through vibration studies and different models. The study also discusses the usage of scale parameter and value.
JOURNAL OF SOUND AND VIBRATION
(2021)
Article
Mechanics
N. G. Hadjiconstantinou
Summary: The behavior of fluid at the solid boundary interface is affected by the potential landscape imposed by the solid, which is modeled as forced Brownian motion in a periodic potential landscape in this study. The model, using atomistic parameters, captures the slip process in both linear and nonlinear forcing regimes, with good agreement with molecular dynamics simulation and previous modeling results. An explicit expression for the Navier slip coefficient in terms of molecular-level system parameters is derived.
JOURNAL OF FLUID MECHANICS
(2021)
Article
Engineering, Multidisciplinary
Patrick Wurm, Manfred H. Ulz
Summary: A new hybrid static-dynamic continuum model is proposed, combining the advantages of both dynamic and quasi-static approaches while potentially removing their drawbacks. Limited to linear elastic continua, this approach is an innovative superposition of a dynamic and a quasi-static subproblem, demonstrated through three numerical examples.
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING
(2021)
Article
Chemistry, Physical
Kun Su, Lu Pan, Yihui Zhang, Chong Wang, Yijun Yang, Jun Zhang, Haiquan Su, Xi Wang
Summary: This study investigated Li+ diffusion behaviors by preparing different types of SnO2 nanorods-graphene hybrids, providing insights into advanced electrode material design.
Article
Computer Science, Interdisciplinary Applications
Adrian Diaz, Boyang Gu, Yang Li, Steven J. Plimpton, David L. McDowell, Youping Chen
Summary: This work presents a parallel algorithm for the Concurrent Atomistic Continuum (CAC) formulation that can be integrated into existing molecular dynamics codes. The algorithm is shown to offer good agreement with MD-only models in verification benchmarks, demonstrating its efficiency in simulating systems represented by both atoms and finite elements.
JOURNAL OF COMPUTATIONAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Y. Gholami, R. Ansari, R. Gholami
Summary: This paper examines the free vibration of single-layered graphene sheets (SLGSs) subjected to compressive in-plane loads and embedded in a Winkler-Pasternak elastic medium. It uses the high-order Cauchy-Born (HCB) method, hyperelastic membrane and second gradient elasticity theory to provide a mathematical formulation. The variational differential quadrature (VDQ) method and Hamilton's principles are applied to obtain a set of discretized governing equations of motion.
EUROPEAN PHYSICAL JOURNAL PLUS
(2023)
Article
Engineering, Mechanical
Shaoyu Zhao, Yingyan Zhang, Yihe Zhang, Jie Yang, Sritawat Kitipornchai
Summary: Graphene origami (GOri)-enabled metallic metamaterials with highly tunable negative Poisson's ratio (NPR) and improved mechanical properties demonstrate a significant potential for auxetic behavior at room temperature, with the NPR of the nanocomposite being further enhanced under pressure and temperature.
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
(2021)
Article
Engineering, Multidisciplinary
V. I. Kushch
Summary: The elastic fields, surface constants, and effective elastic moduli of nanoparticles are studied using classical molecular dynamics and continuum mechanics. Two analytical models of isotropic nanoparticles are considered, one simulating the effect of free surface energy and the other taking into account the surface effect based on Gurtin-Murdoch theory. The effective elastic moduli of nanoparticles are evaluated using a surface averaging scheme. The calibrated analytical models correctly predict the size effect of surface free energy on various properties of nanoparticles.
INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE
(2023)
Article
Chemistry, Physical
Fenghua Nie, Wei Jian, Denvid Lau
Summary: Functionalized graphene has the potential to enhance the mechanical properties of asphalt nanocomposites through the formation of hydrogen bonds. The presence of hydroxyl functional groups on graphene sheets significantly improves the reinforcement effect, while the shear resistance of asphalt nanocomposites decreases with increasing temperature due to the increment of intermolecular distance and free volume size.
Article
Chemistry, Physical
Jie Zhang, Xue Gao, Qiang Xu, Tianbao Ma, Yuanzhong Hu, Jianbin Luo
Summary: Graphene oxide (GO) shows low friction during sliding due to the GO-to-Gr conversion induced by friction chemistry at low load, while wear of GO at high load is characterized by breaking of the C-C and C-O bonds. Decreasing the concentration of epoxide groups is an effective method to enhance the wear resistance of GO.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Alexander S. Davis, Vinamra Agrawal
Summary: Coupled atomistic-continuum methods can model dynamic material behavior at a lower computational cost, but suffer from wave reflections at the interfaces. This work presents a technique to incorporate the full spectrum of phonons in the coarse-scaled regions, allowing coherent wave propagation.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Upendra Yadav, Susanta Ghosh
Summary: A finite-deformation crystal-elasticity membrane model for TMD monolayers is proposed in this study, and its effectiveness is demonstrated through experimental results.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2022)
Article
Chemistry, Physical
Bharat Gwalani, Mayur Pole, Kate Whalen, Shuang Li, Anqi Yu, Brian O'Callahan, Aditya Nittala, Chongmin Wang, Jinhui Tao, Keerti Kappagantula
Summary: Shear processing is shown to be feasible in creating fine-grained Cu-Gr composites with enhanced conductivity. The distribution and reallocation of graphene in the copper matrix are observed, resulting in reduced grain size and dynamic recrystallization. The fracture and smearing of the graphene layer into the copper matrix, as well as changes in composite microstructure and interface, are also observed.
Article
Mathematics, Applied
Xingjie Helen Li, Christoph Ortner, Alexander V. Shapeev, Brian Van Koten
NUMERISCHE MATHEMATIK
(2016)
Article
Mathematics, Applied
V. Ehrlacher, C. Ortner, A. V. Shapeev
ARCHIVE FOR RATIONAL MECHANICS AND ANALYSIS
(2016)
Article
Mathematics, Applied
Christoph Ortner, Lei Zhang
SIAM JOURNAL ON SCIENTIFIC COMPUTING
(2016)
Article
Mathematics, Interdisciplinary Applications
Andrew J. Binder, Mitchell Luskin, Christoph Ortner
MULTISCALE MODELING & SIMULATION
(2017)
Article
Mathematics, Interdisciplinary Applications
Huajie Chen, Christoph Ortner
MULTISCALE MODELING & SIMULATION
(2017)
Article
Mathematics, Interdisciplinary Applications
Daniel Massatt, Mitchell Luskin, Christoph Ortner
MULTISCALE MODELING & SIMULATION
(2017)
Article
Chemistry, Physical
Livia B. Partay, Christoph Ortner, Albert P. Bartok, Chris J. Pickard, Gabor Csanyi
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Article
Mathematics, Applied
Antoine Levitt, Christoph Ortner
SIAM JOURNAL ON NUMERICAL ANALYSIS
(2017)
Article
Mathematics, Applied
Derek Olson, Xingjie Li, Christoph Ortner, Brian Van Koten
NUMERISCHE MATHEMATIK
(2018)
Article
Mathematics, Interdisciplinary Applications
Brian Van Koten, Mitchell Luskin
MULTISCALE MODELING & SIMULATION
(2019)
Article
Mathematics, Applied
Aaron R. Dinner, Jonathan C. Mattingly, Jeremy O. B. Tempkin, Brian van Koten, Jonathan Weare
Article
Mathematics
Derek Olson, Christoph Ortner
APPLIED MATHEMATICS RESEARCH EXPRESS
(2017)
Article
Mathematics, Applied
F. Q. Nazar, C. Ortner
ARCHIVE FOR RATIONAL MECHANICS AND ANALYSIS
(2017)
Article
Mathematics, Interdisciplinary Applications
Aaron R. Dinner, Erik H. Thiede, Brian Van Koten, Jonathan Weare
SIAM-ASA JOURNAL ON UNCERTAINTY QUANTIFICATION
(2020)