inverse design of nanoparticle metal-organic framework · inverse design of nanoparticle...

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Inverse Design of Nanoparticle Metal-Organic Framework Graduate Student Fellows: Jingtian Hu, Tom Zhao Faculty Advisers: Teri Odom, Neelesh Patankar 1 0 0 1 0 1 1 0 1 1 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 1 0 0 1 0 1 0 0 0 1 0 1 1 1 1 0 0 1 1 1 0 1 0 0 1 0 0 . . . . . . . . . . . . . 1 0 1 1 1 1 1 0 0 0 1 1 0 Optimization Scheme Temperature Field MOF Reactions Temperature(x,y,z) Optimized Structure Research Objective: We propose a design cycle for coupled NP/MOF structures that optimizes the system geometry and materials selection for tasks such as gas storage, drug delivery and catalysis. NP MOF NP, MOF, geometry Absorption(geometry, NP) Gas Storage (geometry, MOF)

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Page 1: Inverse Design of Nanoparticle Metal-Organic Framework · Inverse Design of Nanoparticle Metal-Organic Framework Graduate Student Fellows: Jingtian Hu, Tom Zhao Faculty Advisers:

Inverse Design of Nanoparticle Metal-Organic FrameworkGraduate Student Fellows: Jingtian Hu, Tom Zhao Faculty Advisers: Teri Odom, Neelesh Patankar

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Optimization Scheme

Temperature Field

MOF Reactions

Temperature(x,y,z)

Optimized Structure

Research Objective: We propose a design cycle for coupled NP/MOF structures that optimizes the system geometry and materials selection for tasks such as gas storage, drug delivery and catalysis.

NPMOF

NP, MOF, geometry

Absorption(geometry, NP)

Gas Storage (geometry, MOF)

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