【摘 要】
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Molecular dynamic simulations were performed to study the phase behavior of water confined between two smooth hydrophobic walls at lateral pressure is 1.0 G
【机 构】
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University of Science and Technology of China
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Molecular dynamic simulations were performed to study the phase behavior of water confined between two smooth hydrophobic walls at lateral pressure is 1.0 GPa for temperature 230K≤T≤350K and plate separations of 0.80≤d≤1.00nm.We observe three crystalline structures,named flat rhombic bilayer ice(fRBI),pucker pentagonal bilayer ice(pPBI)and flat hexagonal-rhombic trilayer ice(fHRTI)respectively,including pPBI is first ever reported.The novel structure named as the puckered pentagonal bilayer ice(pPBI)is obtained under 1 GPa load at wall separation of 0.90 nm.Each layer of oxygen atoms are not on the same plane,splitting into two layers.From top view of monolayer,the water form hexagonal rings,and each hexagonal rings composed with four pentagonal rings.The unit cell composed with three hexagons,which contains 36 water molecules.From the top down,divided into four layers and each layer of the oxygen atoms ratio is 10:8:8:10.All the structure have a first-order phase transitions between liquid and solid.
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