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- W2912590042 endingPage "1649" @default.
- W2912590042 startingPage "1636" @default.
- W2912590042 abstract "The graphene oxide (GO)–water interface was simulated using Born–Oppenheimer molecular dynamics (BOMD) simulations with two different functionals, namely, revPBE-D3 and BLYP-D2, as well as a commonly used classical force field, namely, OPLS-AA. A number of different order parameters, including the orientation of the interfacial water molecules near the aromatic region of the GO surface as well as those near the oxygenated defects, were examined and compared. The BOMD interfacial waters are clearly much less structured as compared to the classical force field that shows a strongly ordered interface. Higher-level calculations, namely, symmetry adapted perturbation theory, were performed on representative clusters taken from the BOMD simulation. These calculations revealed not only that a number of conformations have similar interaction energies but also the importance of induction contribution to the interaction energies." @default.
- W2912590042 created "2019-02-21" @default.
- W2912590042 creator A5030015603 @default.
- W2912590042 creator A5032038547 @default.
- W2912590042 creator A5045660678 @default.
- W2912590042 creator A5060407639 @default.
- W2912590042 creator A5089736852 @default.
- W2912590042 date "2019-01-29" @default.
- W2912590042 modified "2023-09-25" @default.
- W2912590042 title "Interfacial Water at Graphene Oxide Surface: Ordered or Disordered?" @default.
- W2912590042 cites W1432367947 @default.
- W2912590042 cites W1517208193 @default.
- W2912590042 cites W1672666614 @default.
- W2912590042 cites W1810694562 @default.
- W2912590042 cites W1865933293 @default.
- W2912590042 cites W1964387049 @default.
- W2912590042 cites W1972750250 @default.
- W2912590042 cites W1972758026 @default.
- W2912590042 cites W1975750858 @default.
- W2912590042 cites W1976156302 @default.
- W2912590042 cites W1976267990 @default.
- W2912590042 cites W1976499671 @default.
- W2912590042 cites W1976920723 @default.
- W2912590042 cites W1981368803 @default.
- W2912590042 cites W1982219180 @default.
- W2912590042 cites W1982952953 @default.
- W2912590042 cites W1987709643 @default.
- W2912590042 cites W1989060947 @default.
- W2912590042 cites W1989119356 @default.
- W2912590042 cites W1991794210 @default.
- W2912590042 cites W1991976443 @default.
- W2912590042 cites W1993299482 @default.
- W2912590042 cites W1996344044 @default.
- W2912590042 cites W1998524463 @default.
- W2912590042 cites W1999380485 @default.
- W2912590042 cites W2000770615 @default.
- W2912590042 cites W2003019660 @default.
- W2912590042 cites W2003193361 @default.
- W2912590042 cites W2003949305 @default.
- W2912590042 cites W2013107255 @default.
- W2912590042 cites W2014166972 @default.
- W2912590042 cites W2014268383 @default.
- W2912590042 cites W2017196167 @default.
- W2912590042 cites W2017417570 @default.
- W2912590042 cites W2019438068 @default.
- W2912590042 cites W2019465613 @default.
- W2912590042 cites W2021969858 @default.
- W2912590042 cites W2023271753 @default.
- W2912590042 cites W2041638382 @default.
- W2912590042 cites W2043932978 @default.
- W2912590042 cites W2044311570 @default.
- W2912590042 cites W2044571611 @default.
- W2912590042 cites W2044591029 @default.
- W2912590042 cites W2047524879 @default.
- W2912590042 cites W2049475242 @default.
- W2912590042 cites W2049692419 @default.
- W2912590042 cites W2050083376 @default.
- W2912590042 cites W2050391582 @default.
- W2912590042 cites W2050890227 @default.
- W2912590042 cites W2051381895 @default.
- W2912590042 cites W2057240944 @default.
- W2912590042 cites W2057477511 @default.
- W2912590042 cites W2059885538 @default.
- W2912590042 cites W2060809834 @default.
- W2912590042 cites W2064135738 @default.
- W2912590042 cites W2065236781 @default.
- W2912590042 cites W2066182614 @default.
- W2912590042 cites W2074309598 @default.
- W2912590042 cites W2075356879 @default.
- W2912590042 cites W2080765955 @default.
- W2912590042 cites W2086634221 @default.
- W2912590042 cites W2086957099 @default.
- W2912590042 cites W2092157292 @default.
- W2912590042 cites W2093021165 @default.
- W2912590042 cites W2093904805 @default.
- W2912590042 cites W2096747776 @default.
- W2912590042 cites W2106140689 @default.
- W2912590042 cites W2118020555 @default.
- W2912590042 cites W2119072841 @default.
- W2912590042 cites W2130795816 @default.
- W2912590042 cites W2136984157 @default.
- W2912590042 cites W2145065557 @default.
- W2912590042 cites W2145160579 @default.
- W2912590042 cites W2156200742 @default.
- W2912590042 cites W2165172960 @default.
- W2912590042 cites W2169253526 @default.
- W2912590042 cites W2293103306 @default.
- W2912590042 cites W2295002130 @default.
- W2912590042 cites W2300982921 @default.
- W2912590042 cites W2314762912 @default.
- W2912590042 cites W2323796086 @default.
- W2912590042 cites W2326236394 @default.
- W2912590042 cites W2331154424 @default.
- W2912590042 cites W2332130569 @default.
- W2912590042 cites W2332585623 @default.
- W2912590042 cites W2334136767 @default.
- W2912590042 cites W2338378669 @default.
- W2912590042 cites W2343736770 @default.