Oxygen-hydrogen radial distribution functions

Molecular simulations gave the first clues concerning the anomalies in the NDIS-93 data. Chialvo and Cummings [65] pointed out the unphysical features of the NDIS-93 data and the unusual isothermal density dependence of the amplitude of the first peak of the oxygen-hydrogen radial distribution function, ... 

Figure 3 Computed and experimental oxygen-hydrogen radial distribution functions for liquid water at 25 °C and 1 atm. Successive curve.s are offset I unit along the ordinate...

Figure 10-7b displays the Hg(I)-oxygen and Hg(I)-hydrogen radial distribution functions. Two well-defined peaks representing the first and second hydration shells are centred at 2.4 and 4.7 A in the Hg(I)-0 RDF and at 3.0 and 5.35 A in the Hg(I)-H RDF, respectively. The mean Flg(I)-Hg(I) bond length was found to be 2.63 A. This structural description is in good agreement with data obtained from diffraction experiments [73],... 

Figure 1.11 Carbon-water proximal and radial distribution functions at 300 K. The solid and dashed lines indicate the alkyl chain carbon-(water)oxygen and -(water)hydrogen proximal correlation functions, respectively, evaluated from simulations of grafted alkyl chains in contact with water. The dots indicate the methane-(water)oxygen and -(water)hydrogen radial distribution functions, respectively, evaluated from simulations of a single methane molecule in water.

The solvation structure around a molecule is commonly described by a pair correlation function (PCF) or radial distribution function g(r). This function represents the probability of finding a specific particle (atom) at a distance r from the atom being studied. Figure 4.32 shows the PCF of oxygen-oxygen and hydrogen-oxygen in liquid water. 

Figure 21.9 Simulated radial distribution functions (RDFs). The go(carbonyi)-H(r) is for the carbonyl oxygen and all hydrogen atoms, the go(hydroxyi)-H(ij for the hydroxyl oxygen and all hydrogen atoms, and the gH(hydroxyi)-o(r) f°r hydroxyl hydrogen and all oxygen atoms.

Figure 10-7. (a) Snapshot of a QMCF MD simulation of Hg2+ in aqueous solution, (b) Hg(I)-oxygen solid line) and Hg(I)-hydrogen dashed line) radial distribution functions, (c, d) Coordination number distribution within the first shell for both Hg(I) atoms and associated exchange plots (e, f)... 

Fig. 11 Radial distribution functions obtained from the MD simulation of glycidol in water. Ow and Hw are the oxygen and hydrogen atoms of water, respectively. The atom labeling of glycidol is given in the insert. Adapted with permission from [132]. Copyright (2009) American Institute of Physics...

The proximal radial distribution functions for carbon-oxygen and carbon-(water)hydrogen in the example are shown in Fig. 1.11. The proximal radial distribution function for carbon-oxygen is significantly more structured than the interfacial profile (Fig. 1.9), showing a maximum value of 2. This proximal radial distribution function agrees closely with the carbon-oxygen radial distribution function for methane in water, determined from simulation of a solitary methane molecule in water. While more structured than expected from the... 

Figure 8.17 is the radius of the observation volume centered on the hydroxide oxygen. 6 and identify the angles that specify the directionality of the hydrogen bond to water. The hydroxide hydrogen, uppermost here, is not included in the coordination number counts or in the radial distribution functions shown later. 

Figure 4. Radial Distribution Functions, a) 1 chain system between the oxygen atoms of the PGA. OH Hydroxyl Oxygens, OA sp3 Oxygens in the COOH groups, OS endocyclic Oxygen, and OG glycosidic Oxygen, b) 2 chains system between the hydroxyl (OH) and the carboxyl (02) oxygen atoms and the hydroxyl (HO) hydrogen atoms in the PGA chains, c) between the carboxyl (02) oxygen atoms in the three different systems studied.

The calculated Radial Distribution Functions (g(r)) for the Hydrogen and the Oxygen atoms are shown in Fig. 9. We remind that the g(rX-Y) function gives the probability to find a pair of the atoms X and Y at a distance r, relative to the probability expected for a completely random distributed sample at the same density. 

Figure 9. Left Radial Distribution Functions for the Hydrogen and Oxygen atoms. Right Radial Distribution Functions for the carboxylic Carbon atoms. ( ) single chain case.

Figure 4-26. Radial distribution functions between water oxygen and hydrogen sites and the Cl and Na+ ions in ambient aqueous solution at infinite dilution. Orientational averages of the 3D water-ion distributions obtained from the SC-3D-RISM/HNC theory (sohd hnes), results following from the site-site RISM/HNC approach (dash dotted lines), and molecular simulation data [112] (short dashed lines).

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