@article {2397,
	title = {Simulation of Water Adsorption on Kaolinite under Atmospheric Conditions},
	journal = {Journal of Physical Chemistry A},
	volume = {113},
	number = {27},
	year = {2009},
	note = {ISI Document Delivery No.: 466WNTimes Cited: 5Cited Reference Count: 61Croteau, T. Bertram, A. K. Patey, G. N.},
	month = {Jul},
	pages = {7826-7833},
	type = {Article},
	abstract = {Grand canonical Monte Carlo calculations are employed to investigate water adsorption on kaolinite at 298 and 235 K. Both basal planes (the Al and Si surfaces) as well as two edge-like surfaces are considered. The general force field CLAYFF is used together with the SPCIE and TIP5P-E models for water. Problems that occur in single slab simulations due to arbitrary truncation of the point charge lattice are identified, and a working remedy is discussed. The edges and the Al surface adsorb water at subsaturation in the atmospherically relevant pressure range. The Si surface remains dry up to saturation. Both edges have a very strong affinity for water and adsorb continuously up to monolayer coverage. The Al surface has a weaker affinity for water but forms a subsaturation monolayer. On the Al surface, the monolayer is formed in an essentially sharp transition, and strong hysteresis is observed upon desorption. This indicates collective behavior among the water molecules which is not present for the edges. Binding energies of singly adsorbed water molecules at 10 K were determined to understand the differences in water uptake by the four kaolinite surfaces. Binding energies (SPC/E) of -21.6, -46.4, -73.5, and -94.1 kJ/mol, were determined for the Si surface, Al surface, unprotonated edge, and protonated edge, respectively. The water monolayer on the Al surface, particularly at 235 K, exhibits hexagonal patterns. However, the associated lattice parameters are not compatible with ice 1h. Water density and hydrogen bonding in the monolayers at both 298 and 235 K were also determined to better understand the structure of the adsorbed water.},
	keywords = {ADSORBED, CLAY-MINERALS, COMPUTER-SIMULATION, DYNAMICS, HYDROGEN-BOND, ICE FORMATION, INITIO MOLECULAR-DYNAMICS, LIQUID WATER, MINERAL DUST, MONTE-CARLO SIMULATIONS, NITRIC-ACID, WATER},
	isbn = {1089-5639},
	url = {<Go to ISI>://000267694800018},
	author = {Croteau, T. and Bertram, A. K. and Patey, G. N.}
}
@article {2673,
	title = {Structures of Water Molecules at the Interfaces of Aqueous Salt Solutions and Silica: Cation Effects},
	journal = {Journal of Physical Chemistry C},
	volume = {113},
	number = {19},
	year = {2009},
	note = {ISI Document Delivery No.: 443FLTimes Cited: 6Cited Reference Count: 53Yang, Zheng Li, Qifeng Chou, Keng C.},
	month = {May},
	pages = {8201-8205},
	type = {Article},
	abstract = {Structures of water molecules at water/silica interfaces, in the presence of alkali chloride. were investigated using infrared-visible sum frequency vibrational spectroscopy. Significant perturbations of the interfacial water structure were observed on silica surfaces with the NaCl concentration as low as 1 x 10(-4) M. The cations, which interact with the Silica Surface via electrostatic interaction, play key roles in Perturbing the hydrogen-bond network of water molecules at the water/silica interface. This cation effect becomes saturated at concentrations around 10(-2) to 10(-1) M, where the sum frequency generation peaks at 3200 and 3400 cm(-1) decrease by 75\%. Different alkali cation species (Li+, Na+, and K+) produce different magnitudes of perturbation, with K+ > Li+ > Na+. This order can be explained by considering the effective ionic radii of the hydrated cations and the electrostatic interactions between the hydrated cations and silica Surfaces. The interfacial water structure associated with the 3200 cm(-1) band is more vulnerable to the cation perturbation, Suggesting that the more ordered water structure on silica is likely associated with the vincinal silanol groups, which create a higher local surface electrical field on silica.},
	keywords = {ADSORPTION, charge, DYNAMICS SIMULATIONS, ELECTROLYTE INTERFACE, hydration, INTERFACE, LIQUID WATER, SOLID/LIQUID, SUM-FREQUENCY SPECTROSCOPY, SURFACE, vibrational spectroscopy},
	isbn = {1932-7447},
	url = {<Go to ISI>://000265895500034},
	author = {Yang, Z. and Li, Q. F. and Chou, K. C.}
}
@article {2198,
	title = {Inhibition of solute crystallisation in aqueous H+-NH4+-SO42{\textendash}H2O droplets},
	journal = {Physical Chemistry Chemical Physics},
	volume = {10},
	number = {22},
	year = {2008},
	note = {ISI Document Delivery No.: 304MXTimes Cited: 7Cited Reference Count: 68Murray, Benjamin J. Bertram, Allan K.},
	pages = {3287-3301},
	type = {Article},
	abstract = {Ice clouds in the Earth{\textquoteright}s upper troposphere can form via homogeneous nucleation of ice in aqueous droplets. In this study we investigate the crystallisation, or lack of crystallisation, of the solute phase and ice in aqueous (NH4)(3)H(SO4)(2)/H2O and NH4HSO4/H2O droplets. This is done using in situ X-ray diffraction of emulsified solution droplets mounted on a cold stage. From the diffraction patterns we are able to identify the phases of crystalline solute and ice that form after homogeneous freezing in micrometer sized droplets. An important finding from this study is that crystallisation of the solute does not always occur, even when crystallisation is strongly thermodynamically favoured. The nucleation and growth of solute phase crystals becomes inhibited since the viscosity of the aqueous brine most likely increases dramatically as the brine concentration increases and temperature decreases. If ice nucleates below a threshold freezing temperature, the brine appears to rapidly become so viscous that solute crystallisation is inhibited. This threshold temperature is 192 K and 180 K, in ( NH4) 3H( SO4) 2 and NH4HSO4, respectively. We also speculate that the formation of cubic ice within a highly viscous brine blocks the solvent mediated cubic to hexagonal phase transformation, thus stabilising the metastable cubic ice in the most concentrated solution droplets.},
	keywords = {CUBIC ICE, GLASS-TRANSITION, H2SO4/NH3/H2O AEROSOL-PARTICLES, HOMOGENEOUS ICE NUCLEATION, LIQUID WATER, LOW-TEMPERATURES, NH4HSO4, PHASE-TRANSITIONS, solutions, SULFURIC-ACID, SUPERCOOLED WATER},
	isbn = {1463-9076},
	url = {<Go to ISI>://000256114700013},
	author = {Murray, B. J. and Bertram, A. K.}
}
@article {2129,
	title = {Mixing schemes in a urea-H2O system: A differential approach in solution thermodynamics},
	journal = {Journal of Physical Chemistry B},
	volume = {112},
	number = {36},
	year = {2008},
	note = {ISI Document Delivery No.: 345EVTimes Cited: 5Cited Reference Count: 29Koga, Yoshikata Miyazaki, Yuji Nagano, Yatsuhisa Inaba, Akira},
	month = {Sep},
	pages = {11341-11346},
	type = {Article},
	abstract = {The excess partial molar enthalpies of urea (UR), H-UR(E), were experimentally determined in UR-H2O at 25 degrees C. The H-UR(E) data were determined accurately and in small increments in the mole fraction of UR, X-UR, up to X-UR approximate to 0.22. Hence it was possible to evaluate one more X-UR-derivative graphically Without resorting to any fitting function, and the model-fi-ee UR-UR enthalpic interaction, H{\textquoteright}U{\textquoteright}-R-uR, was calculated. Using previous data for the excess chemical potential, mu(E)(UR), the entropy analogue, S-UR(E)-UR. was also calculated. The X-UR-dependences of both H-UR(E)-UR and S-UR(E)-UR indicate that there is a boundary at X-UR approximate to 0.09 at which the aggregation nature of urea changes. Front the results of our earlier works, we suggest that a few UR molecules aggregate at X-UR approximate to 0.09, while the integrity of H2O is retained at least up to X-UR approximate to 0.20. Together with the findings from our previous studies, we suggest that in the concentration range X-UR < 0.22, UR or its aggregate form hydrogen bonds to the H2O network, reducing the degree of fluctuation characteristic to liquid H2O. However, up to at least X-UR = 0.20 the hydrogen bond network remains intact. Above X-UR approximate to 0.22, the integrity of H2O is likely be lost. Thus, in discussing the effect of urea on H2O and in relating it to the Structure and function of biopolymers in aqueous solutions, the concentration region in question must be specified.},
	keywords = {25-DEGREES-C, AQUEOUS UREA, DYNAMICS, ENTHALPIES, H2O, LIQUID WATER, MOLECULAR-ORGANIZATION, NUCLEAR-MAGNETIC-RESONANCE, POTASSIUM, WATER-STRUCTURE},
	isbn = {1520-6106},
	url = {<Go to ISI>://000258979800023},
	author = {Koga,Yoshikata and Miyazaki, Y. and Nagano, Y. and Inaba, A.}
}
@article {1506,
	title = {Formation and stability of cubic ice in water droplets},
	journal = {Physical Chemistry Chemical Physics},
	volume = {8},
	number = {1},
	year = {2006},
	note = {ISI Document Delivery No.: 993PVTimes Cited: 26Cited Reference Count: 28},
	pages = {186-192},
	type = {Article},
	abstract = {There is growing evidence that a metastable phase of ice, cubic ice, plays an important role in the Earth{\textquoteright}s troposphere and stratosphere. Cubic ice may also be important in diverse fields such as cryobiology and planetary sciences. Using X-ray diffraction, we studied the formation of cubic ice in pure water droplets suspended in an oil matrix as a function of droplet size. The results show that droplets of volume median diameter 5.6 mm froze dominantly to cubic ice with stacking faults. These results support previous suggestions that cubic ice is the crystalline phase that nucleates when pure water droplets freeze homogeneously at similar to 235 K. It is also shown that as the size of the water droplets increased from 5.6 to 17.0 mu m, the formation of the stable phase of ice, hexagonal ice, was favoured. This size dependence can be rationalised with heat transfer calculations. We also investigated the stability of cubic ice that forms in water droplets suspended in an oil matrix. We observe cubic ice up to 243 K, much higher in temperature than observed in many previous studies. This result adds to the existing literature that shows bulk ice I-c can persist up to similar to 240 K. The transformation of cubic ice to hexagonal ice also showed a complex time and temperature dependence, proceeding rapidly at. rst and then slowing down and coming to a halt. These combined results help explain why cubic ice forms in some experiments described in the literature and not others.},
	keywords = {CRYSTALS, LIQUID WATER, NEUTRON-DIFFRACTION, NUCLEATION, X-RAY-DIFFRACTION},
	isbn = {1463-9076},
	url = {<Go to ISI>://000233968300021},
	author = {Murray, B. J. and Bertram, A. K.}
}
@article {1627,
	title = {Toward understanding the Hofmeister series. 3. Effects of sodium halides on the molecular organization of H2O as probed by 1-propanol},
	journal = {Journal of Physical Chemistry A},
	volume = {110},
	number = {5},
	year = {2006},
	note = {ISI Document Delivery No.: 011VUTimes Cited: 15Cited Reference Count: 42},
	month = {Feb},
	pages = {2072-2078},
	type = {Article},
	abstract = {We investigated the effects of NaF, NaCl, NaBr, and NaI on the molecular organization of H2O by a calorimetric methodology developed by us earlier. We use the third derivative quantities of G pertaining to I-propanol (1P) in ternary 1P-asalt-H2O as a probe to elucidate the effects of a salt on H2O. We found that NaF and NaCl worked as hydration centers. The hydration numbers were 19 +/- 2 for NaF and 7.5 +/- 0.6 for NaCl. Furthermore, the bulk H2O away from the hydration shell was found unaffected by the presence of Na+, F-, and Cl-. For NaBr and NaI, in addition to the hydration to Na+, Br- and I- acted like a hydrophilic moiety such as urea. Namely, they formed a hydrogen bond to the existing H2O network and retarded the fluctuation nature of H2O. These findings were discussed with respect to the Hofmeister ranking. We suggested that more chaotropic anions Br- and I- are characterized as hydrophiles, whereas kosmotropes, F- and Cl-, are hydration centers.},
	keywords = {25-DEGREES-C, AQUEOUS-SOLUTIONS, CHEMICAL-POTENTIALS, DIELECTRIC-SPECTROSCOPY, INTERMOLECULAR INTERACTIONS, LIQUID WATER, MIXING SCHEMES, NONELECTROLYTES, partial molar enthalpy, TERT-BUTYL ALCOHOL},
	isbn = {1089-5639},
	url = {<Go to ISI>://000235297400050},
	author = {Westh, P. and Kato, H. and Nishikawa, K. and Koga,Yoshikata}
}
@article {1258,
	title = {Fluctuation functions in aqueous NaCl and urea},
	journal = {Journal of Physical Chemistry B},
	volume = {109},
	number = {35},
	year = {2005},
	note = {ISI Document Delivery No.: 961UNTimes Cited: 4Cited Reference Count: 30},
	month = {Sep},
	pages = {16886-16890},
	type = {Article},
	abstract = {We earlier devised a set of fluctuation functions that provide relative qualitative differences of the amplitude (intensity) and the wavelength (extensity) of fluctuations in entropy and volume and the entropy-volume cross fluctuations. We discuss the mixing schemes in aqueous NaCl and urea using these fluctuation functions. Our earlier studies by using the second and third derivatives of Gibbs energy indicated that their effects on H2O are qualitatively different. An NaCl hydrates 7.5 molecules of H2O but leaves the bulk H2O away from the hydration shell unperturbed. Urea, on the other hand, connects onto the hydrogen bond network of H2O but retards the degree of fluctuation inherent in H2O. The behavior of the fluctuation functions calculated here are consistent with the above mixing schemes. Furthermore, urea was found to reduce the wavelength of fluctuation more strongly than NaCl.},
	keywords = {25-DEGREES-C, H2O, LIQUID WATER, MODEL, PARTIAL MOLAR FLUCTUATIONS, PERCOLATION, SODIUM-CHLORIDE, SYSTEMS, VOLUMETRIC PROPERTIES},
	isbn = {1520-6106},
	url = {<Go to ISI>://000231687400045},
	author = {Siu, D. and Koga,Yoshikata}
}
@article {1218,
	title = {The formation of cubic ice under conditions relevant to Earth{\textquoteright}s atmosphere},
	journal = {Nature},
	volume = {434},
	number = {7030},
	year = {2005},
	note = {ISI Document Delivery No.: 904JUTimes Cited: 61Cited Reference Count: 30},
	month = {Mar},
	pages = {202-205},
	type = {Article},
	abstract = {An important mechanism for ice cloud formation in the Earth{\textquoteright}s atmosphere is homogeneous nucleation of ice in aqueous droplets, and this process is generally assumed to produce hexagonal ice(1,2). However, there are some reports that the metastable crystalline phase of ice, cubic ice, may form in the Earth{\textquoteright}s atmosphere(3-5). Here we present laboratory experiments demonstrating that cubic ice forms when micrometre-sized droplets of pure water and aqueous solutions freeze homogeneously at cooling rates approaching those found in the atmosphere. We find that the formation of cubic ice is dominant when droplets freeze at temperatures below 190 K, which is in the temperature range relevant for polar stratospheric clouds and clouds in the tropical tropopause region. These results, together with heat transfer calculations, suggest that cubic ice will form in the Earth{\textquoteright}s atmosphere. If there were a significant fraction of cubic ice in some cold clouds this could increase their water vapour pressure, and modify their microphysics and ice particle size distributions(5). Under specific conditions this may lead to enhanced dehydration of the tropopause region(5).},
	keywords = {CHEMISTRY, CLOUDS, crystallization, HALO, LIQUID WATER, MICROPHYSICS, NUCLEATION, PHASE-TRANSITIONS, X-RAY-DIFFRACTION},
	isbn = {0028-0836},
	url = {<Go to ISI>://000227494500041},
	author = {Murray, B. J. and Knopf, D. A. and Bertram, A. K.}
}
@article {860,
	title = {Muonium formation as a probe of radiation chemistry in sub- and supercritical carbon dioxide},
	journal = {Journal of Physical Chemistry A},
	volume = {108},
	number = {52},
	year = {2004},
	note = {ISI Document Delivery No.: 882FPTimes Cited: 5Cited Reference Count: 97},
	month = {Dec},
	pages = {11613-11625},
	type = {Article},
	abstract = {Muonium (Mu = mu(+)e(-)), which can be considered a light isotope of the H atom, has been observed for the first time in supercritical CO2 (ScCo2). It is Unreactive on a time scale of a few microseconds and over a wide density range from well below to well above the CO2 critical density rho(c) = 0.47 g/cm(3). The fraction of muon polarization in muonium, P-Mu, does not vary significantly at low densities but changes quickly at the highest densities, approaching zero. This density dependence is reflected in a concomitant increase observed in the lost fraction of polarization, P-L, demonstrating that the dynamics of Mu formation and depolarization in ScCO2 is a direct probe of radiolysis effects in the terminal muon radiation track. In marked contrast to previous studies in hydrogen-containing solvents, C2H6 and H2O, over comparable density ranges, the diamagnetic fraction, P-D, was found to be almost independent of density in CO2, attributed to the formation of the stable solvated MuCO(2)(+) molecular ion in this hydrogen-free solvent. The differing density dependences of both the Mu and the diamagnetic fraction in Co-2, in comparison with the rather similar trends seen for both in C2H6 and H2O, supports previous claims of a significant role played by proton (muon) transfer reactions in the competing processes involved in Mu formation in hydrogen-containing solvents. In addition to this being the first report of radiolysis effects accompanying energetic positive muons stopping in ScCO2, it is the only report of end of track effects in this solvent, which has many applications in nuclear waste management and green chemistry. With a mass intermediate between that of the electron, which has provided most radiation-chemistry studies in ScCO2 to date, and the proton (or alpha-particle), implanted muons provide a unique data set, characteristic of higher LET radiation, that may be relevant to radiolysis effects induced in ScCO2 by alpha decay from heavy nuclei, for which there are no comparable studies.},
	keywords = {AQUEOUS-SOLUTIONS, CROSS-SECTIONS, EXCESS ELECTRON-TRANSPORT, GAS-PHASE, LIQUID WATER, MAGNETIC-RESONANCE, ORGANIC FREE-RADICALS, PRESSURE-DEPENDENCE, relaxation, SOLVENT ANIONS, SPIN},
	isbn = {1089-5639},
	url = {<Go to ISI>://000225924800018},
	author = {Ghandi, K. and Bridges, M. D. and Arseneau, D. J. and Fleming, Donald G.}
}
@article {4587,
	title = {Fluctuations in aqueous methanol, ethanol, and propan-1-ol: amplitude and wavelength of fluctuation},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {77},
	number = {12},
	year = {1999},
	note = {ISI Document Delivery No.: 262KYTimes Cited: 29Cited Reference Count: 18},
	month = {Dec},
	pages = {2039-2045},
	type = {Article},
	abstract = {Density, heat capacity, and isentropic compressibility data for aqueous methanol, ethanol, and propan-1-ol by Benson{\textquoteright}s group were used to evaluate two kinds of fluctuations; mean-square fluctuation densities; and (mean-square) normalized fluctuations, respectively, in volume, entropy, and cross (entropy/volume) effect. The mean-square fluctuation densities provide measures for the amplitude (intensity) of the fluctuation, while the normalized fluctuations contain information regarding the wavelength (extensity) of the fluctuation. Furthermore, their composition derivatives, the partial molar fluctuations of alcohols were calculated. These quantities signify the effect of additional solute on the respective fluctuations. These data were interpreted in terms of mixing schemes learned earlier in this laboratory by using the data of excess partial molar enthalpy, entropy, and volume, and the respective alcohol-alcohol interaction functions, i.e., the composition derivatives of partial molar quantities.},
	keywords = {25-DEGREES-C, and propan-1-ol, aqueous methanol, ETHANOL, fluctuation density, HEAT-CAPACITIES, LIQUID WATER, N-ALCOHOL MIXTURES, NON-ELECTROLYTES, normalized fluctuation, partial molar fluctuations of alcohol, THERMODYNAMICS, VOLUMES},
	isbn = {0008-4042},
	url = {<Go to ISI>://000084067500005},
	author = {Koga,Yoshikata}
}
@article {4128,
	title = {Modeling and structure of mercury-water interfaces},
	journal = {Journal of Chemical Physics},
	volume = {107},
	number = {6},
	year = {1997},
	note = {ISI Document Delivery No.: XP280Times Cited: 37Cited Reference Count: 78},
	month = {Aug},
	pages = {2122-2141},
	type = {Article},
	abstract = {The modeling and nature of the physisorption of water at the metal (Hg)-water interface is explored in this paper. We have evaluated potential models that fit into three general classes that are employed in the literature. These classes are distinguished by the manner in which the isotropic interactions between the metal and the water are modeled: namely, as non-attractive, weakly attractive, and strongly attractive. In the present studies the metal is described by a jellium model. In our model, in addition to the isotropic water potential there is an interaction between the jellium and the water molecules which depends on the orientation of the water molecule with respect to the metal surface. We find that hard potentials without isotropic attractive terms dewet. The density of water near hydrocarbon-like potentials remains close to the bulk value but the interaction isn{\textquoteright}t strong enough to structure the water near the interface, nor are the adsorption energies sufficiently high. The strongly attractive potentials seem to be the most appropriate. For such models we have checked the sensitivity of the results to the parameters in our model including surface corrugation. We find that the structural results are insensitive to the parameters employed suggesting that they not only provide a good classical description of the Hg-water interface but may be readily adaptable to describe the physisorption of water on metals in general. Although we find the layering of water molecules and the pattern of hydrogen bonding near these surfaces, which have been described as ice-like in previous studies, the actual arrangement of the water molecules near these surfaces is distinctly different from the structure of ice. (C) 1997 American Institute of Physics.},
	keywords = {CHARGED ELECTRODES, COMPUTER-SIMULATION, DOUBLE-LAYER, ELECTROLYTE, HALIDE-IONS, INTERFACE, LIQUID WATER, METAL INTERFACE, MOLECULAR-DYNAMICS SIMULATION, SURFACE, TIP4P WATER},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1997XP28000045},
	author = {Shelley, J. C. and Patey, G. N. and Berard, D. R. and Torrie, G. M.}
}
@article {3898,
	title = {Structure of the metal aqueous electrolyte solution interface},
	journal = {Journal of Chemical Physics},
	volume = {107},
	number = {12},
	year = {1997},
	note = {ISI Document Delivery No.: XX493Times Cited: 24Cited Reference Count: 47},
	month = {Sep},
	pages = {4719-4728},
	type = {Article},
	abstract = {Theoretical results are given for aqueous electrolyte solutions in contact with uncharged metallic surfaces. The metal is modeled as a jellium slab and is treated using local density functional theory. The solution structure is obtained using the reference hypernetted-chain theory. The two phases interact electrostatically and the coupled theories are iterated to obtain fully self-consistent results for the electron density of the metal and surface-particle correlation functions. The metal-induced structure of pure water and aqueous electrolyte solutions as well as the electrostatic potential drop across the interface are discussed in detail. The results are compared with those for ions in simple dipolar solvents. It is found that the water molecules are ordered by the metal field and that the surface-induced solvent structure strongly influences the ion distributions. (C) 1997 American Institute of Physics.},
	keywords = {CHARGED ELECTRODES, COMPUTER-SIMULATION, ELECTRICAL DOUBLE-LAYER, HALIDE-IONS, INTEGRAL-EQUATION THEORIES, LIQUID WATER, MERCURY-WATER INTERFACE, MOLECULAR-DYNAMICS SIMULATION, PLANAR WALL, SOLVENT MODEL},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1997XX49300029},
	author = {Berard, D. R. and Kinoshita, M. and Cann, N. M. and Patey, G. N.}
}
@article {3809,
	title = {Boundary condition effects in simulations of water confined between planar walls},
	journal = {Molecular Physics},
	volume = {88},
	number = {2},
	year = {1996},
	note = {ISI Document Delivery No.: UN985Times Cited: 86Cited Reference Count: 32},
	month = {Jun},
	pages = {385-398},
	type = {Article},
	abstract = {In computer simulations of water between hydrophobic walls the results exhibit a strong dependence upon the boundary conditions applied. With the minimum image (MI) convention the water molecules tend to be orientationally ordered throughout the simulation cell (Valleau, J. P., and Gardner, A. A., 1987, J. chem. Phys., 86, 4162) whereas, if a spherical cut-off (SC) is applied, strong orientational order is found only in the immediate vicinity of the surface (Lee, C. Y., McCammon, J. A., and Rossky, P. J., 1984, J. chem. Phys., 80, 4448). These conflicting observations have remained unresolved, and clearly raise troubling questions concerning the validity of simulation results for water between surfaces of all types. In the present paper we explore this problem by carrying out a detailed analysis of the results obtained with various types of boundary condition. These include Ewald calculations carried out with a central simulation cell adapted to describe the slab geometry of interest. It is shown that the order observed in MI calculations is an artefact of that particular truncation. The reason for this is isolated and discussed. Similar problems are found if a cylindrical cut-off is employed. The Ewald and SC methods gave qualitatively similar results for systems similar to those considered in previous simulations. However, for some geometries problems can also arise with the SC method. We conclude that in general the slab-adapted Ewald method is the safest choice.},
	keywords = {ADSORPTION, CHARGED ELECTRODES, COMPUTER-SIMULATION, IONS, LIQUID WATER, METAL WALLS, models, MOLECULAR-DYNAMICS SIMULATION, MONTE-CARLO SIMULATIONS, SURFACE},
	isbn = {0026-8976},
	url = {<Go to ISI>://A1996UN98500006},
	author = {Shelley, J. C. and Patey, G. N.}
}
@article {3723,
	title = {Normalized fluctuations, H2O vs n-hexane: Site-correlated percolation},
	journal = {Journal of Chemical Physics},
	volume = {105},
	number = {5},
	year = {1996},
	note = {ISI Document Delivery No.: UZ525Times Cited: 20Cited Reference Count: 49},
	month = {Aug},
	pages = {2028-2033},
	type = {Article},
	abstract = {Entropy, volume and the cross fluctuations were normalized to the average volume of a coarse grain with a fixed number of molecules, within which the local and instantaneous value of interest is evaluated. Comparisons were made between liquid H2O and n-hexane in the range from -10 degrees C to 120 degrees C and from 0.1 MPa to 500 MPa. The difference between H2O and n-hexane in temperature and pressure dependencies of these normalized fluctuations was explained in terms of the site-correlated percolation theory for H2O. In particular, the temperature increase was confirmed to reduce the hydrogen bond probability, while the pressure appeared to have little effect on the hydrogen bond probability. According to the Le Chatelier principle, however, the putative formation of {\textquoteright}{\textquoteright}ice-like{\textquoteright}{\textquoteright} patches at low temperatures due to the site-correlated percolation requirement is retarded by pressure increases. Thus, only in the limited region of low pressure (<300 MPa) and temperature (<60 degrees C), the fluctuating ice-like patches are considered to persist. (C) 1996 American Institute of Physics.},
	keywords = {2 KINDS, AQUEOUS 2-BUTOXYETHANOL, density, H-BONDS, HEAVY-WATER, LIQUID WATER, mixing, MOLECULAR-DYNAMICS, pressure, SCHEME, TEMPERATURES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1996UZ52500029},
	author = {Koga,Yoshikata and Westh, P. and Sawamura, S. and Taniguchi, Y.}
}
@article {7179,
	title = {A MEAN FIELD-THEORY FOR FLUIDS OF MULTIPOLAR PARTICLES IN CONTACT WITH A POLARIZABLE WALL},
	journal = {Journal of Chemical Physics},
	volume = {97},
	number = {6},
	year = {1992},
	note = {ISI Document Delivery No.: JN146Times Cited: 15Cited Reference Count: 27},
	month = {Sep},
	pages = {4372-4379},
	type = {Article},
	abstract = {Fluids of multipolar particles in contact with a semi-infinite polarizable hard wall are considered. A mean field theory which reduces the many-body electrostatic wall-solvent interactions to an effective pair potential is described. The effective potential can be employed in conjunction with the reference hypernetted-chain approximation, or some other integral equation theory, to obtain a self-consistent solution for the wall-solvent correlation function and hence the solvent structure at the interface. Explicit results are given for dipolar hard sphere fluids in contact with walls having dielectric constants ranging from 1 to infinity. For this system, it is shown that contributions to the wall-solvent potential from images of other particles are very important and act strongly against the direct "self-image" interaction.},
	keywords = {ASYMPTOTIC-BEHAVIOR, CHARGED SURFACES, DIPOLAR HARD-SPHERES, INVARIANT EXPANSION, LIQUID WATER, MOLECULAR-DYNAMICS, NONSPHERICAL PARTICLES, ORNSTEIN-ZERNIKE EQUATION, SPHERICAL MODEL, WATER-LIKE PARTICLES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1992JN14600051},
	author = {Berard, D. R. and Patey, G. N.}
}
@article {7112,
	title = {EXCESS PARTIAL MOLAR ENTHALPIES IN THE WATER-RICH REGION OF THE ISOBUTYRIC ACID - WATER-SYSTEM},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {69},
	number = {7},
	year = {1991},
	note = {ISI Document Delivery No.: FY816Times Cited: 8Cited Reference Count: 24},
	month = {Jul},
	pages = {1065-1069},
	type = {Article},
	abstract = {The excess partial molar enthalpies of isobutyric acid (IBA), H(m)E(IBA), and those of H2O, H(m)E(H2O), were measured in aqueous solutions of IBA. The temperature dependence of H(m)E(IBA) at the infinite dilution suggested that the structure enhancement of the solvent H2O by IBA is weaker than those by tert-butanol (TBA) or 2-butoxyethanol (BE). The concentration dependence of H(m)E(IBA), and that of the enthalpic IBA-IBA interaction, N{partial H(m)E(IBA)/partial n(B)}, shows that there are two distinct mixing schemes bounded at about x(B) = 0.03, before reaching the two phase separation. Namely, the IBA-IBA interaction is repulsive below this boundary, while above this boundary it becomes attractive leading eventually to phase separation at a higher concentration. The transition between the two schemes is associated with a peak(negative) anomally in the fourth derivative of the free energy, N2 {partial H-2(m)E(IBA)/partial n(B)2}.},
	keywords = {2-BUTOXYETHANOL, CRITICAL SOLUTION TEMPERATURE, excess partial molar enthalpies, EXPONENT, INTERFACIAL-TENSION, ISOBUTYRIC ACID WATER, LIQUID WATER, MIXING SCHEME, TERT-BUTANOL MIXTURES, TRANSITION, TRANSITION IN, ULTRALOW, VICINITY, VISCOSITY},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1991FY81600005},
	author = {Siu, W. W. Y. and Wong, T. Y. H. and Chao, L. C. F. and Koga,Yoshikata}
}
