Coupled atomistic and discrete dislocation plasticity
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The basis of the discrete element method is to model masses interacting with each other through different forces and constraints. On each mass, the second law of Newton is applied to obtain a differential equation. From this equation and boundary condition ...
We present a novel algorithm based on the ensemble Kalman filter to solve inverse problems involving multiscale elliptic partial differential equations. Our method is based on numerical homogenization and finite element discretization and allows to recover ...
Atomistic/continuum (A/C) coupling schemes have been developed during the past twenty years to overcome the vast computational cost of fully atomistic models, but have not yet reached full maturity to address many problems of practical interest. This work ...
Metal-organic framework (MOFs) and related nanoporous materials have emerged as promising candidates for a variety of applications, such as gas separation and storage, catalysis, sensing, etc. Their building block structure allows us to generate a huge num ...
Herein, we report the synthesis of a series of push-pull imines by considering cyclic diamino substituent at the C-centre and fluoroaryl substituent at the N-centre. This has been achieved by a selective aromatic nucleophilic substitution of different fluo ...
Conformal antenna arrays are able to fit seamlessly on curved 3D-shaped surfaces, which are found ubiquitously on vehicles, aircraft, a human body, etc. In addition, conformal structures can overcome the scan loss limitations of conventional planar arrays. ...
This paper deals with a main limitation of Markovian traffic assignment (MTA) models: when the network includes cyclic structures and the link costs are small enough, the fact that the MTA models assign traffic flows to all feasible paths causes computatio ...
Computational methods are crucial for the analysis of diffusion magnetic resonance imaging (MRI) of the brain. Computational diffusion MRI can provide rich information at many size scales, including local microstructure measures such as diffusion anisotrop ...
Contact of rough surfaces is of prime importance in the study of friction and wear. Numerical simulations are well suited for this non-linear problem, but natural surfaces being fractal [1], they have high discretization requirements. There is therefore a ...
Aim: There is a necessity for new drugs to be more efficient than today's standard due to the emergence of drug-resistant strains of Mycobacterium tuberculosis (Mtb) Results/methodology: 12 new isoniazid-based adamantane derivatives were synthesized and te ...
