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Methanol-water solutions

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Neutron diffraction experiments and MD simulations (DLPOLY) show that mixtures of methanol and water exhibit extended structures in solution despite the components being fully miscible in all proportions.

 

 
 

Of particular interest is a concentration region where both methanol and water appear to form separate, percolating networks, a concentration range where many transport properties reach extremal values.

The observed concentration dependence of several of these material properties of the solution may thus have a structural origin.

 

Front face of the MD simulation box for the methanol-rich solution (water oxygens. red; methyl carbons- blue).

The entire box comprises ~20000 atoms. A large water super-cluster, containing over 400 molecules, can be seen running top to bottom of the middle of the box.

 

Methanol-water solutions: A bi-percolating liquid mixture,
L Dougan, S P Bates, R Hargreaves, J P Fox, J Crain, J L Finney, V Reat and A K Soper
J Chem Phys 121(13) 6456-6462 (2004)

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