Computational Engineering Commons^™

Molecular Simulations Of Adsorption And Diffusion In Metal-Organic Frameworks (Mofs), Ruichang Xiong

Doctoral Dissertations

Metal-organic frameworks (MOFs) are a new class of nanoporous materials that have received great interest since they were first synthesized in the late 1990s. Practical applications of MOFs are continuously being discovered as a better understanding of the properties of materials adsorbed within the nanopores of MOFs emerges. One such potential application is as a component of an explosive-sensing system. Another potential application is for hydrogen storage.

This work is focused on tailoring MOFs to adsorb/desorb the explosive, RDX. Classical grand canonical Monte Carlo (GCMC) and molecular dynamic (MD) simulations have been performed to calculate adsorption isotherms and self-diffusivities of …

Studies Of Dynamic Crack Propagation And Crack Branching With Peridynamics, Youn Doh Ha Ph.D., Florin Bobaru Ph.D.

Department of Engineering Mechanics: Faculty Publications

In this paper we discuss the peridynamic analysis of dynamic crack branching in brittle materials and show results of convergence studies under uniform grid refinement (m-convergence) and under decreasing the peridynamic horizon (δ-convergence). Comparisons with experimentally obtained values are made for the crack-tip propagation speed with three different peridynamic horizons.We also analyze the influence of the particular shape of themicro-modulus function and of different materials (Duran 50 glass and soda-lime glass) on the crack propagation behavior. We show that the peridynamic solution for this problem captures all the main features, observed experimentally, of dynamic crack propagation and branching, as well …

Multiscale Transformation Field Analysis Of Progressive Damage In Fibrous Laminates, Yehia Bahei-El-Din, Ritesh Khire, Prabhat Hajela

Centre for Advanced Materials

As part of an ongoing effort to model uncertainty propagation across multiple scales in fibrous laminates, this paper presents a deterministic transformation field analysis for modeling damage progression under membrane forces and bending moments. In this approach, equivalent eigenstresses are computed in the phases and/or plies such that their respective stress components that satisfy the underlying failure criteria are reduced to zero. Superposition of the solutions found for the undamaged laminate under applied loads and under the eigenstress field provide the entire response. Failure criteria are based on stress averages in the fiber and matrix. Damage mechanisms considered are frictional …

Modified Sandwich Structures For Improved Impact Resistance Of Wind Turbine Blades, Yehia Bahei-El-Din, Mostafa Shazly, I. El-Habbal, Y. Elbahy

Centre for Advanced Materials

Wind turbine blades are susceptible to damage due to fatigue as well as impact by flying objects and parts broken off failed blades of nearby wind towers. Localized, permanent compression of the foam core and delamination of the fibrous composite face sheets are typical damage modes and can lead to progressive structural failure. Sandwich structures modified by inclusion of flexible polyurethane (PU) layers within the cross section are examined under both impact and dynamic loads. Finite element models of sandwich structures with conventional and modified designs show that sandwich designs modified with PU interlayes exhibit reduced foam core crushing and …