ChE Thermo Aspen Homework 1. Use Aspen to do a liquid-liquid flash calculation for the mixture 0.

5 mole fraction water in ethyl acetate. Find the best themodynamic model that Aspen contains for this mixture separated at 1 atm pressure and 25C. The experimental results are given in the table below. Once you have an answer please provide in a paragraph an explanation of why this thermodynamic model is the best for this system and explain what model you would use if the pressure were much higher, ~100 atm. Solubility in Water (Mole Solubility of water in %) (Mole%) Ethyl acetate 1.7 14.3 PRMHV2 Thermo Pkg 5.85695 65.42357 UNIFAC 1.345 16.58 UNIQUAC 1.6 13.79 UNIQUAC (with ideal gas and Henrys Law) gives the best result. A non-ideal liquid package is required for this very difficult system. For higher pressure another model which accounts for real gasses should be used. 2. In the manufacture of ultra pure silicon, we have a reaction that converts metallurgical grade silicon, silicon tetrachloride and hydrogen to trichlorosilane with some impurities. The reaction takes place in a fluid bed reactor with powdered silicon being fluidized. After reaction in a fluid bed reactor the silicon solids are removed with a cyclone and we are left with the following gas phase mixture at 600 F and 410 psia: Component H2 Silicon Tetrachloride (SiCl4) Trichlorosilane (SiCl3H) Dichlorosilane (SiCl2H2) HCl Mole % 57.7610479438 28.13081650139 13.00813555481 1.07000000 0.030000 Organic Compound

Determine the temperature needed for a flash to separate out a stream that is 0.96 mole fraction in hydrogen for recycle to the fluid bed reactor keeping the pressure constant so that the little compression is needed for the recycle. The liquid mixture produced with this flash should also be listed. Using Peng-Robinson Thermo Pkg. Temperature required = 40 F, The liquid composition is MOLEFRAC MOLEFRAC MOLEFRAC MOLEFRAC H2 SICL4 DICHL-01 TRICH-01 0.0123175 0.6402778 0.0233498 0.2923861

MOLEFRAC HCL

0.0316686

3. With the equimolar mixture Hydrogen (gas), Silicon Tetrachloride(gas) and Silicon (solid) at 1000F and 410 psia and the potential products including HCl, dichlorosilane and trichlorosilane, what are the reaction products using a Gibb minization reactor? Using Peng Robinson Therm Pkg. Composition of Feed MOLEFRAC SICL4 MOLEFRAC H2 MOLEFRAC SILICON MOLEFRAC HCL MOLEFRAC DICHL-01 MOLEFRAC TRICH-01 Composition of Products MOLEFRAC SICL4 MOLEFRAC H2 MOLEFRAC SILICON MOLEFRAC HCL MOLEFRAC DICHL-01 MOLEFRAC TRICH-01 0.33 0.33 0.33 0 0 0 0.0465286 3.304e-10 0.25 4.7718e-14 0.2965286 0.4069428

Conversion of Silicon is (0.33- 0.25)/0.33=0.242424 4. With the equimolar mixture Hydrogen (gas), Silicon Tetrachloride(gas) and Silicon (solid) at 1000F and 410 psia what are the reaction products at equilibrium assuming that there are three reactions possible: H2 + SiCl4 SiCl3H + HCl 2 H2 + SiCl4 SiCl2H2 + 2 HCl Si + 4 HCl SiCl4 + 2H2 Using Peng-Robinson Thermo Pkg. Composition of Products MOLEFRAC SICL4 MOLEFRAC H2 MOLEFRAC SILICON MOLEFRAC HCL MOLEFRAC DICHL-01 MOLEFRAC TRICH-01 0.3474202 0.4003279 0 0.00062921 0.0131209 0.2385018

Solid Phase Products MOLEFRAC SILICON

1.0 at a flow rate of 0.28912034 lbmole/hr

Conversion of Silicon is (0.33- 0.28912034)/0.33=0.123877 5. Write a paragraph comparing the results for problem 3 and 4 answering the questions: a. Why are they different? Gibbs assumes endpoints given a set of reactants and a set of products. Equilibrium reactor assumes that you have all the reactions, i.e. these are the only reactions. b. Which is correct? Gibbs is correct for equilibrium but neither is really correct as kinetics control the reactor.