19 research outputs found
About optimal loss function for training physics-informed neural networks under respecting causality
A method is presented that allows to reduce a problem described by
differential equations with initial and boundary conditions to the problem
described only by differential equations. The advantage of using the modified
problem for physics-informed neural networks (PINNs) methodology is that it
becomes possible to represent the loss function in the form of a single term
associated with differential equations, thus eliminating the need to tune the
scaling coefficients for the terms related to boundary and initial conditions.
The weighted loss functions respecting causality were modified and new weighted
loss functions based on generalized functions are derived. Numerical
experiments have been carried out for a number of problems, demonstrating the
accuracy of the proposed methods.Comment: 25 pages, 7 figures, 6 table
Dangling bonds and magnetism of grain boundaries in graphene
Grain boundaries with dangling bonds (DBGB) in graphene are studied by
atomistic Monte Carlo and molecular dynamics simulations in combination with
density functional (SIESTA) calculations. The most stable configurations are
selected and their structure is analyzed in terms of grain boundary
dislocations. It is shown that the grain boundary dislocation with the core
consisting of pentagon, octagon and heptagon (5-8-7 defect) is a typical
structural element of DBGB with relatively low energies. Electron energy
spectrum and magnetic properties of the obtained DBGB are studied by density
functional calculations. It is shown that the 5-8-7 defect is magnetic and that
its magnetic moment survives after hydrogenation. The effects of hydrogenation
and of out of plane deformations on the magnetic properties of DBGB are
studied.Comment: 10 pages, 11 figures, 4 tables, the final version accepted in pr
Electronic states of disordered grain boundaries in graphene prepared by chemical vapor deposition
Perturbations of the two dimensional carbon lattice of graphene, such as grain boundaries, have significant influence on the charge transport and mechanical properties of this material. Scanning tunneling microscopy measurements presented here show that localized states near the Dirac point dominate the local density of states of grain boundaries in graphene grown by chemical vapor deposition. Such low energy states are not reproduced by theoretical models which treat the grain boundaries as periodic dislocation-cores composed of pentagonal-heptagonal carbon rings. Using ab initio calculations, we have extended this model to include disorder, by introducing vacancies into a grain boundary consisting of periodic dislocation-cores. Within the framework of this model we were able to reproduce the measured density of states features. We present evidence that grain boundaries in graphene grown on copper incorporate a significant amount of disorder in the form of two-coordinated carbon atoms. © 2013 Elsevier Ltd. All rights reserved
Visualizing chemical states and defects induced magnetism of graphene oxide by spatially-resolved-X-ray microscopy and spectroscopy
[[abstract]]This investigation studies the various magnetic behaviors of graphene oxide (GO) and reduced
graphene oxides (rGOs) and elucidates the relationship between the chemical states that involve
defects therein and their magnetic behaviors in GO sheets. Magnetic hysteresis loop reveals that the
GO is ferromagnetic whereas photo-thermal moderately reduced graphene oxide (M-rGO) and heavily
reduced graphene oxide (H-rGO) gradually become paramagnetic behavior at room temperature.
Scanning transmission X-ray microscopy and corresponding X-ray absorption near-edge structure
spectroscopy were utilized to investigate thoroughly the variation of the C 2p(Ï€*) states that are
bound with oxygen-containing and hydroxyl groups, as well as the C 2p(σ*)-derived states in flat
and wrinkle regions to clarify the relationship between the spatially-resolved chemical states and
the magnetism of GO, M-rGO and H-rGO. The results of X-ray magnetic circular dichroism further
support the finding that C 2p(σ*)-derived states are the main origin of the magnetism of GO. Based
on experimental results and first-principles calculations, the variation in magnetic behavior from GO
to M-rGO and to H-rGO is interpreted, and the origin of ferromagnetism is identified as the C 2p(σ*)-
derived states that involve defects/vacancies rather than the C 2p(Ï€*) states that are bound with
oxygen-containing and hydroxyl groups on GO sheets.[[notice]]補æ£å®Œ
Structure and magnetism of defected carbon materials
Contains fulltext :
101516.pdf (publisher's version ) (Open Access)Radboud Universiteit Nijmegen, 25 februari 2013Promotores : Fasolino, A., Katsnelson, M.I.106 p
Structure and magnetism of disordered carbon
Contains fulltext :
111434.pdf (preprint version ) (Open Access
Mechanism and free-energy barrier of the type-57 reconstruction of the zigzag edge of graphene
Contains fulltext :
92060.pdf (publisher's version ) (Open Access
Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs
Two new features are added to existing algorithms for kekulization of chemical structures, i.e., handling of triple and cumulene bonds in cycles and use of random atom sorting to remove unmatched atoms. Handling of triple and cumulene bonds enables kekulization of graphynes and graphdiynes. Random sorting speeds up the calculation time, i.e., kekulization of large chemical structures containing about 107 atoms takes ≤1 min on a typical PC. Source codes (Pascal, GNU GPL license) are included as a compiled application (Windows 64). Calculation times and unmatched atom statistics are provided for graphenes, graphynes, nanotubes, graphyne nanotubes and fullerenes. Benchmark comparisons are made for some data
Electronic, magnetic and transport properties of graphene ribbons terminated by nanotubes
Contains fulltext :
103336.pdf (author's version ) (Open Access