Multiscale modeling provides a framework, based on fundamental principles, for constructing mathematical and computational models of such phenomena, by examining the connection between models at different scales. This book, by a leading contributor to the field, is the first to provide a unified ...
Such investigations could complement the practical application of the currently developed lattice instability criteria, which offer a straightforward and effective linear framework of multiscale modeling. This framework not only provides valuable theoretical guidance for material modeling beyond first-principles ...
To design tailored materials, it is highly desirable to predict microstructures of alloys without empirical parameter. Phase field models (PFMs) rely on parameters adjusted to match experimental information, while first-principles methods cannot directly treat the typical length scale of 10 μm. Comb...
The proposed EVP–FFT can be useful to obtain reference solutions for comparison against estimates of these different theories, specialized to polycrystalline materials. Show abstract Multiscale modeling of plasticity based on embedding the viscoplastic self-consistent formulation in implicit finite elements ...
In the following, we argue that theoretical predictions obtained at the nanometer scale may in fact be useful for understanding and modeling of more extended systems. We use TDDFT to study the optical response of aluminum (Al) nanoparticles composed of a few hundred atoms coupled with one to ...
Multiscale Modeling of Antibody-Drug Conjugates: Connecting Tissue and Cellular Distribution to Whole Animal Pharmacokinetics and Potential Implications for Efficacy. AAPS J. 2016, 18, 1117–1130. [Google Scholar] [CrossRef] [Green Version] Rosellini, M.; Santoni, M.; Mollica, V.; Rizzo, A....
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Lyubartsev, A. P. Multiscale modeling of lipids and lipid bilayers.2005,35, 53–61. CASPubMedGoogle Scholar Chen, P.; Xu, Z.; Zhu, G.; Dai, X.; Yan, L. T. Cellular uptake of active particles.Phys. Rev. Lett.2020,124, 198102. ...
heattransport in solids using multiscale modeling, in which the relaxation time dueto anharmonic 3-phonon processes is calculated quantitatively, in addition tothe usual harmonic properties such as phonon frequencies and group velocities.It also allows the construction of accurate bulk interatomic ...
introduced a variational multiscale method in [20] where the coarse-scale component u¯ was defined through a nonlinear optimization problem. In particular, u¯ was defined to be the best fit to u in terms of the W1,1-seminorm. However, numerical results revealed that such numerical ...