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2012

Engineering

Theses/Dissertations

Molecular dynamics

Articles 1 - 2 of 2

Full-Text Articles in Physics

Dynamical Properties Of Ferroelectric Perovskites (Ba,Sr)Tio3 And Pb(Zr,Ti)O3 Systems From First Principles, Jeevaka Weerasinghe Aug 2012

Dynamical Properties Of Ferroelectric Perovskites (Ba,Sr)Tio3 And Pb(Zr,Ti)O3 Systems From First Principles, Jeevaka Weerasinghe

Graduate Theses and Dissertations

A first-principles-based effective Hamiltonian scheme which incorporates coupling between ferroelectric (FE) and antiferrodistortive (AFD) motions is applied to Pb(Zr,Ti)O3 alloys. It validates the existence of two modes of E symmetry (rather than the single E(1TO) soft mode) in the 50-75 cm-1 range for temperatures smaller than 200 K and for compositions falling within the Rhombohedral R3c phase. Coupling between long-range-ordered FE and AFD motions is shown to be the cause of the additional mode and more insight into its nature is provided. This scheme is further used to reveal a field-induced anticrossing involving FE and AFD degrees of …


Agent-Based Modeling Of Emergency Building Evacuation, Vi Q. Ha May 2012

Agent-Based Modeling Of Emergency Building Evacuation, Vi Q. Ha

Master's Theses

Panic during emergency building evacuation can cause crowd stampede, resulting in serious injuries and casualties. Agent-based methods have been successfully employed to investigate the collective human behavior during emergency evacuation in cases where the configurational space is extremely simple - usually one rectangular room - but not in evacuations of multi-room or multi-floor buildings. This implies that the effect of the complexity of building architecture on the collective behavior of the agents during evacuation has not been fully investigated. Here, we employ a system of self-moving particles whose motion is governed by the social-force model to investigate the effect of …