Modeling real world phenomena using molecular dynamics and continuum simulations

Rayabharam, Archith

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https://hdl.handle.net/2142/105245 Copy

Description

Title

Modeling real world phenomena using molecular dynamics and continuum simulations

Author(s)

Rayabharam, Archith

Issue Date

2019-04-23

Director of Research (if dissertation) or Advisor (if thesis)

Levin, Deborah

Department of Study

Aerospace Engineering

Discipline

Aerospace Engineering

Degree Granting Institution

University of Illinois at Urbana-Champaign

Degree Name

M.S.

Degree Level

Thesis

Keyword(s)

• Molecular Dynamics
• particle-surface interactions

Abstract

In the first part of this work, MD trajectory simulations of ice-like argon and amorphous silica aggregates have been performed on the HOPG and crystalline quartz surface. The ice-like argon aggregate showed tendency to deform and fragment upon contact with the surface while the more rigid amorphous SiO 2 aggregate retained its structure and gained rotational energy upon contact with the smoother HOPG surface and got accommodated or stuck when incident on the rougher quartz surface. It was observed that the final total kinetic energy retained by the aggregates decreased as the incident velocity was increased. Fragmentation was observed only from the ice-like argon aggregates. The time of emission of the fragmented Ar atoms was shorter when the ice-like argon was incident on the quartz surface compared to that obtained when the aggregate was incident on the HOPG surface. Also, more number of Ar atoms were emitted when the aggregate was incident on the quartz surface compared to that from the HOPG surface. It was observed that the sticking probability of ice-like argon aggregate is higher than that of the amorphous SiO 2 aggregate when incident on the HOPG surface. The sticking probability of SiO 2 is significantly higher than that of the ice-like argon aggregate at 1.5 km/s on the quartz surface. Dr. Levin was the supervisor for this portion of the thesis only. In the second part of this work, two types of experimental systems have been modeled, with an aim to replicate the results of experiments and study the dynamics of the respective systems in a more detailed manner. Firstly, continuum simulations have been performed to understand a recently developed method which can potentially reduce the time required to diagnose a bacterial infection by weeks. Secondly, molecular dynamics and ab-initio molecular dynamics simulations have been performed to validate molecular-sieving of organic molecules like cyclohexane and n-hexane through carbon nanotubes. This can potentially lead to a process which can separate liquids which are otherwise very hard to separate.

Graduation Semester

2019-05

Type of Resource

text

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http://hdl.handle.net/2142/105245

Copyright and License Information

Copyright 2019 Archith Rayabharam

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