The multiscale Green's function method is extended to dual planar, two dimensional lattices and applied to calculate the lattice distortion and the strain field due to a vacancy in silicene. The method fully accounts for the discrete atomistic structure of the solid and links the atomistic and the macroscopic continuum scales seamlessly in the asymptotic limit.
Download full-text PDF |
Source |
---|---|
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10087893 | PMC |
http://dx.doi.org/10.1557/s43580-021-00125-x | DOI Listing |
Sci Rep
April 2024
Harold Vance Department of Petroleum Engineering, Texas A&M University, College Station, USA.
Representative single anisotropic matrix block 2D Green's function models for depletion through fully-penetrating, vertical fractures through different numbers of fracture faces are constructed that analytically capture both fracture and block depletion with fracture-matrix mass transfer. The 1D Green's function for a fracture system is likewise solved in terms of the time evolution of average fracture pressure. While transient average pressure values are not inherently measurable, they are transformed into cumulative production or instantaneous flowrate values, thus producing new rate decline model functional forms.
View Article and Find Full Text PDFJ Chem Theory Comput
August 2023
Department of Physics and Astronomy, University of Bologna, 40127 Bologna, Italy.
Understanding frictional phenomena is a fascinating fundamental problem with huge potential impact on energy saving. Such an understanding requires monitoring what happens at the sliding buried interface, which is almost inaccessible by experiments. Simulations represent powerful tools in this context, yet a methodological step forward is needed to fully capture the multiscale nature of the frictional phenomena.
View Article and Find Full Text PDFPhilos Trans A Math Phys Eng Sci
November 2022
Department of Mathematical Sciences, University of Liverpool, Liverpool L69 7ZL, UK.
We consider the propagation of flexural and torsional waves in a square lattice of Euler-Bernoulli beams. The refraction and reflection of waves across interfaces between two dissimilar lattices is investigated. By carefully controlling the inertial and elastic properties of the lattice elements, we demonstrate that it is possible to induce negative refraction and other associated phenomena.
View Article and Find Full Text PDFPhys Chem Chem Phys
October 2022
Institute of Chemistry, São Paulo State University (UNESP), Araraquara, Brazil.
Theoretical works addressing electronic nano-devices operating in an aqueous environment often neglect solvent effects. In order to assess the role played by the polarization effects on the electronic transport properties of solvated graphene, for example in possible bio-sensing applications, we have used here a combination of polarizable force-field molecular dynamics, hybrid quantum mechanics/molecular mechanics (QM/MM) approach, density functional theory, and non-equilibrium Green's function method. We considered different solvation conditions, the presence of defects in graphene, as well as various choices for the partitions between the quantum and classical regions in QM/MM, in which we explicitly account for polarization effects.
View Article and Find Full Text PDFNanomaterials (Basel)
September 2022
Instituto de Ciencia de los Materiales (ICMUV), Universidad de Valencia, C/ Catedràtic José Beltrán 2, 46980 Paterna, Spain.
A three-dimensional kinetic Monte Carlo methodology is developed to study the strained epitaxial growth of wurtzite GaN/AlN quantum dots. It describes the kinetics of effective GaN adatoms on an hexagonal lattice. The elastic strain energy is evaluated by a purposely devised procedure: first, we take advantage of the fact that the deformation in a lattice-mismatched heterostructure is equivalent to that obtained by assuming that one of the regions of the system is subjected to a properly chosen uniform stress (Eshelby inclusion concept), and then the strain is obtained by applying the Green's function method.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!