Reference no: EM13209571
I know this question is long- it has a simulation to explain and I will reward points if you answer! So please help me :)
A computer simulation is performed to generate a large number of statistically independent configurations of 512 water molecules contained in a box of constant volume, which has been equivalnt to that of water at 1 Atm. Repeated attempts to insert a methane molecule at random locations in these water configurations leads to various values of the methane-water interaction energy psi, from which the following average value is obtained (e^-Beta psi)0= 0.0231. When a similar simulation is performed using a 1 M NaCl salt solution as the solvent( rather than pure water), then the simulation yields a value of (e^-Beta psi)0= 0.0137 for the attempted insertion of methane into salt water.
a. Use the above simulation results for methane in pure water, combined with the Widom theorem to predict the Gibbs energy of solvation of methane in pure water and compare your result with methane's experimental hydration Gibbs energy of 8.4 kJ/mol?
b. Use the above simulation results to calculate the equilibrium concentration ratio [CH4] liq/[CH4]gas which is also called the Ostwald coefficient and thus predict the concentration of methane in water when it is in equilibrium with methane gas, which has a concentration of [CH4]gas= 0.01 M?
c. Now apply the same procedure to the salt water simulation results, in order to predict the concentration of methane in the 1 M NaCl salt solution when it is in equilibrium with methane gas, which has a concentration of [CH4] gas= 0.01 M.
d. different salts are known to lead to either salting out or salting in of organic solutes, depending on whether they decrease or increase the solubiliy of the solute in water, respectively. Do the above simulation results imply that NaCl will lead to salting out or salting in of methane?
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