WLAB GM - BMOF

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## .red[Thermal Transport in Breathing MOFs]
### Kutay B. Sezginel
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### WilmerLab Group Meeting
#### July 8, 2019

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## Breathing MOF Model

<h3>Force field</h3>
**180° angle potential (harmonic)**
    - 6 angles / corner atom

**90° angle potentials (harmonic)**
    - 12 angles / corner atom
    - angles in xy plane can be changed to model breathing

**Short bonds (harmonic)**
    - 1 bond for every consecutive atom pair

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## Parametrizing the model

- Thermal conductivity ~ 1 W/mK
- Relaxed volume ~ ideal volume

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  90 degrees
  <img src="/assets/img/presentations/wlab-08-07-19/90-degree-anim.gif" width=450>
</div>

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  60 degrees
  <img src="/assets/img/presentations/wlab-08-07-19/60-degree-anim.gif" width=490>
</div>

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<h3>Correlation length and convergence</h3>

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<h3>Correlation length and convergence</h3>

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  <p><b>250 ps</b></p>
  <img src="/assets/img/presentations/wlab-08-07-19/k_10_10_p250ps_k_avg.png" width=1000>
</div>
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## Parameter search screening

- **k<sub>bond</sub> and k<sub>angle</sub>**
  - 1 - 10 kcal/mol with 1 kcal/mol step size

- **Correlation length**
  - 500 ps

- **Total simulation length**
  - 6 ns (6e6 timesteps)
  - 5 ns for NVE heat flux measurement

- **CPU time**
  - 24 CPU hour / run
  - Total: 12k CPU hour
  - Currently ~ 1M CPU hour available

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### Parameter Search | Thermal conductivity and Volume

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### Parameter Search | Thermal conductivity contribution

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### Parameter Search | Thermal conductivity convergence

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### Parameter Search | Thermal conductivity convergence (bond and angle)

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### Parameter Search | Thermal conductivity

Increasing bond parameter
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  <img src="/assets/img/presentations/wlab-08-07-19/k_plt/2-1.png" width=350>
  <img src="/assets/img/presentations/wlab-08-07-19/k_plt/2-5.png" width=350>
  <img src="/assets/img/presentations/wlab-08-07-19/k_plt/2-9.png" width=350>
</div>

Increasing angle parameter
<div style="width: 120%; text-align: center; float:left; position: relative; top: -20px; right: 110px;">
  <img src="/assets/img/presentations/wlab-08-07-19/k_plt/1-3.png" width=350>
  <img src="/assets/img/presentations/wlab-08-07-19/k_plt/5-3.png" width=350>
  <img src="/assets/img/presentations/wlab-08-07-19/k_plt/9-3.png" width=350>
</div>

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### Parameter Search | Top candidates

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# <div class="font-effect-anaglyph">Thank you!<div>