class: center, middle ## .red[Thermal Transport in Breathing MOFs] ### Kutay B. Sezginel ----------------------------- ### WilmerLab Group Meeting #### September 9, 2019 --- ## Breathing MOF Model <div style="width: 50%; text-align: center; float:left; position: relative; top: 10px; right: 20px;"> <img src="/assets/img/presentations/wlab-08-07-19/breathing_mof_model.png" width=470> </div> -- <div style="width: 50%; text-align: center; float:left; position: relative; top: -10px; right: 0px;"> <img src="/assets/img/presentations/wlab-09-09-19/bmof_angles.png" width=400> </div> <br><br> -- **180° angle potential (harmonic)** - 6 angles / corner atom **Variable 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 --- ### Parameter Search | Thermal conductivity and Volume <div style="width: 50%; text-align: center; float:left; position: relative; top: 0px; right: 30px;"> <img src="/assets/img/presentations/wlab-08-07-19/par_search_k.png" width=550> </div> -- <div style="width: 50%; text-align: center; float:left; position: relative; top: 0px; right: 0px;"> <img src="/assets/img/presentations/wlab-08-07-19/par_search_v.png" width=550> </div> --- ## Parametrizing the model .col2[Thermal conductivity ~ 1 W/mK<br>Relaxed volume ~ ideal volume] .col2[k_bond: 6 kcal/mol | k_angle: 5 kcal/mol<br>correlation length: 1e5 timesteps, 6 ns simulation] -- <div style="width: 50%; text-align: center; float:left; position: relative; top: 0px; right: 30px;"> <p><b>90 degrees</b></p> <img src="/assets/img/presentations/wlab-08-07-19/90-degree-anim.gif" width=400> </div> <div style="width: 50%; text-align: center; float:left; position: relative; top: 0px; right: 0px;"> <p><b>60 degrees</b></p> <img src="/assets/img/presentations/wlab-08-07-19/60-degree-anim.gif" width=430> </div> --- ## Adding gas molecules <div style="width: 100%; text-align: center; float:left; position: relative; top: -20px; right: 20px;"> <img src="/assets/img/presentations/wlab-09-09-19/packmol_add_gas.png" width=1100> </div> -- <div style="width: 100%; text-align: center; float:left; position: relative; top: -10px; right: 20px;"> <img src="/assets/img/presentations/wlab-09-09-19/packmol_configs.png" width=1100> </div> --- ### Angle vs Thermal Conductivity <div style="width: 50%; text-align: center; float:left; position: relative; top: -10px; right: 0px;"> <img src="/assets/img/presentations/wlab-09-09-19/bmof_angles.png" width=290> </div> <div style="width: 50%; text-align: center; float:left; position: relative; top: -20px; right: 0px;"> <img src="/assets/img/presentations/wlab-09-09-19/bmof_k_directions.png" width=290> </div> -- <div style="width: 50%; text-align: center; float:left; position: relative; top: 0px; right: 0px;"> <img src="/assets/img/presentations/wlab-09-09-19/k_vs_angle_without_gas.png" width=500> </div> <div style="width: 50%; text-align: center; float:left; position: relative; top: 0px; right: 0px;"> <img src="/assets/img/presentations/wlab-09-09-19/k_vs_angle_with_gas.png" width=500> </div> --- <h3>Angle vs Thermal Conductivity / Box Length²</h3> <div style="width: 50%; text-align: center; float:left; position: relative; top: -10px; right: -20px;"> <img src="/assets/img/presentations/wlab-09-09-19/bmof_box_length.png" width=330> </div> <div style="width: 50%; text-align: center; float:left; position: relative; top: -10px; right: -20px;"> <img src="/assets/img/presentations/wlab-09-09-19/bmof_k_directions.png" width=300> </div> -- <div style="width: 50%; text-align: center; float:left; position: relative; top: -10px; right: 30px;"> <img src="/assets/img/presentations/wlab-09-09-19/k_over_length_vs_angle_without_gas.png" width=550> </div> <div style="width: 50%; text-align: center; float:left; position: relative; top: -10px; right: 0px;"> <img src="/assets/img/presentations/wlab-09-09-19/k_over_length_vs_angle_with_gas.png" width=550> </div> --- class: center, middle # <div class="font-effect-anaglyph">Thank you!<div>