Water? What's so special about it?

Finney, John

doi:10.1098/rstb.2004.1495

Cited by 165 publications

(174 citation statements)

References 51 publications

(57 reference statements)

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“…The Downloaded By quite reasonable along the isotherm T ¼ 268 K explored, as also suggested by molecular dynamics simulations of supercooled water [12]. Within the further assumption of a multiexponential time decay of the density -density correlation function inherent to the Sears model [9], the incoherent dynamic structure factor can be cast in the following form:…”

Section: Kmentioning

confidence: 99%

“…Several review articles have reported on water structure and dynamics 5,6,7,8,9,10 , but the recent advances in instrumentation for x-ray diffraction both at synchrotron and Linac Coherent Light Source (LCLS) facilities, and for neutron diffusion at reactor sources and pulsed sources facilities provide nowadays extremely accurate data on water structure 11 , and gave access to previously unexplored states 12,13 , thermodynamic conditions 12,14,3,15 , and environments 16,17,18 . In particular, the present article reviews the most recent x-ray and neutron diffraction results about the structure of liquid water and amorphous ice.…”

Section: Introductionmentioning

confidence: 99%

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X-ray and Neutron Scattering of Water

et al. 2016

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International audienceThis review article focuses on the most recent advances in X-ray and neutron scattering studies of water structure, from ambient temperature to the deeply supercooled and amorphous states, and of water diffusive and collective dynamics, in disparate thermodynamic conditions and environments. In particular, the ability to measure X-ray and neutron diffraction of water with unprecedented high accuracy in an extended range of momentum transfers has allowed the derivation of detailed O–O pair correlation functions. A panorama of the diffusive dynamics of water in a wide range of temperatures (from 400 K down to supercooled water) and pressures (from ambient up to multiple gigapascals) is presented. The recent results obtained by quasi-elastic neutron scattering under high pressure are compared with the existing data from nuclear magnetic resonance, dielectric and infrared measurements, and modeling. A detailed description of the vibrational dynamics of water as measured by inelastic neutron scattering is presented. The dependence of the water vibrational density of states on temperature and pressure, and in the presence of biological molecules, is discussed. Results about the collective dynamics of water and its dispersion curves as measured by coherent inelastic neutron scattering and inelastic X-ray scattering in different thermodynamic conditions are reported

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Section: Kmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

X-ray and Neutron Scattering of Water

et al. 2016

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“…As it is well known [15], both the hindered translational and rotational modes are present in bulk water because of intermolecular hydrogen bonds (HB) that are formed by each water molecule surrounded by four other ones. Evidently, the configuration changes when water molecules cannot move freely because of confining geometry due to which it is quite natural to expect a visible modification of water's spectrum when passing from bulk to retained water.…”

Section: Retained Water Spectramentioning

confidence: 99%

Parent and reduced graphene oxide of different origin in light of neutron scattering

Sheka¹,

Natkaniec²,

Rozhkova³

et al. 2016

Nanosystems: Phys. Chem. Math.

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The current paper presents results from an extended neutron scattering study of a three-part set of parent and reduced graphene oxides (GO and rGO, respectively) of different origins. The first part concerns the rGO of natural origin represented by shungite carbon, the second and third parts are related to synthetic GO/rGO pairs with the latter produced during either chemical treatment or via thermal exfoliation of the parent GO, respectively. The study involved both the neutron diffraction and inelastic neutron scattering. The one-phonon amplitude-weighted density of vibrational states G(ω) represents the inelastic incoherent neutron scattering spectra of the products. Common characteristics and individual distinctions of the studied species are discussed.

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“…As can be seen, water was missing and this is surprising taking into account its importance as solvent and as the medium where life occurs [69]. Although water has been studied in thousands of simulation studies since the pioneering works of Barker and Watts [70] and Rahman and Stillinger [71], the study of its phase diagram by computer simulation has not received much attention.…”

Section: Introductionmentioning

confidence: 99%

“…We believe that by describing the calculations for water we are also describing how to do it for any other type of molecule. Problems where the determination of the fluid-solid equilibria by molecular simulation can indeed bring new light are among others, the design of model potentials for water and other molecules [69,115,116,20], the study of nucleation [117,118,119,120,121] (where the equilibrium conditions should be known in advance), the study of the fluidsolid equilibria in colloidal systems, and also the very interesting problem of protein crystallisation. Our goal here is to describe all the details to encourage the reader to implement phase diagram calculations (including at least one solid phase) either to gain new insight on appealing problems or to improve currently available potential models.…”

Section: Introductionmentioning

confidence: 99%

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

Vega¹,

Sanz

Abascal

et al. 2008

J. Phys.: Condens. Matter

275

452

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Abstract. In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The methodology to compute the free energy of solid phases will be discussed. In particular, the Einstein crystal and Einstein molecule methodologies are described in a comprehensive way. It is shown that both methodologies yield the same free energies and that free energies of solid phases present noticeable finite size effects. In fact this is the case for hard spheres in the solid phase. Finite size corrections can be introduced, although in an approximate way, to correct for the dependence of the free energy on the size of the system. The computation of free energies of solid phases can be extended to molecular fluids. The procedure to compute free energies of solid phases of water (ices) will be described in detail. The free energies of ices Ih, II, III, IV, V, VI, VII, VIII, IX, XI and XII will be presented for the SPC/E and TIP4P models of water. Initial coexistence points leading to the determination of the phase diagram of water for these two models will be provided. Other methods to estimate the melting point of a solid, as the direct fluid-solid coexistence or simulations of the free surface of the solid will be discussed. It will be shown that the melting points of ice Ih for several water models, obtained from free energy calculations, direct coexistence simulations and free surface simulations, agree within their statistical uncertainty. Phase diagram calculations can indeed help to improve potential models of molecular fluids. For instance, for water, the potential model TIP4P/2005 can be regarded as an improved version of TIP4P. Here we will review some recent work on the phase diagram of the simplest ionic model, the restricted primitive model. Although originally devised to describe ionic liquids, the model is becoming quite popular to describe the behaviour of charged colloids. Besides the possibility of obtaining fluid-solid equilibria for simple protein models will be discussed. In these primitive models, the protein is described by a spherical potential with certain anisotropic bonding sites (patchy sites).

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Water? What's so special about it?

Cited by 165 publications

References 51 publications

X-ray and Neutron Scattering of Water

X-ray and Neutron Scattering of Water

Parent and reduced graphene oxide of different origin in light of neutron scattering

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

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