SIMULATING THREE-DIMENSIONAL GAS HYDRATE GROWTH AND INHIBITION Wathen, Brent; Jia, Zongchao; Walker, Virginia K.
The economic and safety hazards associated with the ability of gas hydrates to form in pipelines have prompted our interest in the inhibition of hydrate growth. Antifreeze proteins (AFPs) adsorb to ice surfaces and certain AFPs can also inhibit the growth of hydrates formed from water molecules organized in cage-like formations around a central small gas molecule. A Monte Carlo computational method for simulating the growth of ice crystals has been developed and it has proved useful in the understanding of the inhibition mechanism of these proteins. We have modified this crystal growth software in order to simulate the growth of large structure II gas hydrates, consisting of millions of water and gas molecules. This represents a first step towards investigating the effectiveness of novel compounds to inhibit hydrate growth in silico. Here, we describe these software modifications, and our efforts to incorporate type I AFP molecules into the hydrate growth simulations. Because both the docking interaction and inhibition mechanism for AFP towards hydrates remains unknown, we have set up a number of inhibitor screens to investigate possible AFP-hydrate docking models. Our goal is to reproduce the changes to gas hydrate morphology that have been observed in the presence of AFP, which will guide our choices for the binding alignment between AFPs and hydrates. This alignment will be instrumental for determining the AFPI-inhibition mechanism and should prove invaluable for the development of novel, hyperactive hydrate inhibitors.
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