Probing the triplet correlation function in liquid water by experiments and molecular simulations

2017 ◽  
Vol 19 (4) ◽  
pp. 3265-3278 ◽  
Author(s):  
Debdas Dhabal ◽  
Kjartan Thor Wikfeldt ◽  
Lawrie B. Skinner ◽  
Charusita Chakravarty ◽  
Hemant K. Kashyap
Keyword(s):  
Correlation Function ◽  
Liquid Water ◽  
Molecular Simulations ◽  
Diffraction Experiment ◽  
X Ray Diffraction ◽  
Pressure Derivative ◽  
X Ray ◽  
Three Body ◽  
Triplet Correlation ◽  
Triplet Correlation Function

Three-body information of liquid water is extracted using X-ray diffraction experiment as well as in molecular simulations via isothermal pressure derivative of structure factor term.

Short Range Triplet Correlations in Krypton Near the Critical Point

1973 ◽  
Vol 51 (18) ◽  
pp. 1965-1970 ◽  
Author(s):  
D. J. Winfield ◽  
P. A. Egelstaff
Keyword(s):  
Correlation Function ◽  
Neutron Diffraction ◽  
Diffraction Data ◽  
Structure Factor ◽  
Short Range ◽  
Neutron Diffraction Data ◽  
Pressure Derivative ◽  
First Approximation ◽  
Triplet Correlation ◽  
Triplet Correlation Function

Neutron diffraction data have been taken for two states on the 218 °K isotherm of krypton. The isothermal pressure derivative of the fluid structure factor is interpreted in terms of the triplet correlation function using an expansion due to Abe. It is concluded that three terms in Abe's expansion explain the data to a first approximation, but significant discrepancies remain.

Silicate-germanate K2Y[(Si3Ge)O10(OH)] with unusual complex corrugated layer and its correlation to ring silicate gerenite and chain silicate chkalovite

2020 ◽  
Vol 235 (4-5) ◽  
pp. 167-172
Author(s):  
Anastasiia P. Topnikova ◽  
Elena L. Belokoneva ◽  
Olga V. Dimitrova ◽  
Anatoly S. Volkov ◽  
Leokadiya V. Zorina
Keyword(s):  
Low Temperature ◽  
Cross Section ◽  
Complex Anion ◽  
Diffraction Experiment ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Chain Silicate ◽  
Novel Complex

AbstractA new silicate-germanate K2Y[(Si3Ge)O10(OH)] was synthesized hydrothermally in a system Y2O3:GeO2:SiO2 = 1:1:2 (T = 280 °C; P = 90–100 atm.); K2CO3 was added to the solution as a mineralizer. Single-crystal X-ray diffraction experiment was carried out at low temperature (150 K). The unit cell parameters are a = 10.4975(4), b = 6.9567(2), c = 15.4001(6) Å, β = 104.894(4)°; V = 1086.86(7) Å3; space group is P 21/c. A novel complex anion is presented by corrugated (Si,Ge) tetrahedral layers connected by couples of YO6 octahedra into the mixed microporous framework with the channels along b and a axes, the maximal size of cross-section is ~5.6 Å. This structure has similarity with the two minerals: ring silicate gerenite (Ca,Na)2(Y,REE)3Si6O18 · 2H2O and chain silicate chkalovite Na2BeSi2O6. Six-member rings with 1̅ symmetry as in gerenite are distinguished in the new layer. They are mutually perpendicular to each other and connected by additional tetrahedra. Straight crossing chains in chkalovite change to zigzag four-link chains in the new silicate-germanate layer.

Triplet correlation function for hard sphere systems

1993 ◽  
Vol 80 (1) ◽  
pp. 91-101 ◽  
Author(s):  
Erich A. Müller ◽  
Keith E. Gubbins
Keyword(s):  
Correlation Function ◽  
Hard Sphere ◽  
Triplet Correlation ◽  
Triplet Correlation Function

Disordered misfit [Ca2CoO3][CoO2]1.62 structure revisited via a new intrinsic modulation

2008 ◽  
Vol 64 (2) ◽  
pp. 144-153 ◽  
Author(s):  
Hervé Muguerra ◽  
Dominique Grebille ◽  
Françoise Bourée
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
Diffraction Experiment ◽  
X Ray Diffraction ◽  
Neutron Diffraction Experiment ◽  
X Ray ◽  
Structural Modifications ◽  
Local Ordering ◽  
Powder Neutron Diffraction ◽  
Modulation Vector

The structure of the thermoelectric lamellar misfit cobalt oxide [Ca2CoO3][CoO2]1.62 was refined again using single-crystal X-ray diffraction data. A new commensurate intrinsic modulation was observed involving a modulation vector orthogonal to the misfit direction (⅔,0,−⅓). The five-dimensional superspace group is C2/m(1δ0)(α0γ)gm and the structure was solved using a commensurate approximation. A new model is given involving an occupation modulation of the split sites of the [CoO] layer. This [CoO] layer can be described by triple chains running along b. The residual disorder along b can then be explained by the assumption of a local ordering with two types of clusters: CoO2 and Co5O4. A powder neutron diffraction experiment confirmed the ordering evidenced by the single-crystal X-ray diffraction study, but was not sufficient by itself to deal with this double modulated scheme. The new intrinsic modulation is destroyed by partial metal substitutions in the [CoO] layer. The structural modifications of this layer directly influence the physical properties which are related to the electronic structure of the [CoO2] layers.

On the atomic interdiffusion in Co/Pt superlattices

1992 ◽  
Vol 7 (6) ◽  
pp. 1309-1312 ◽  
Author(s):  
X. Yan ◽  
T. Egami ◽  
E.E. Marinero ◽  
R.F.C. Farrow ◽  
C.H. Lee
Keyword(s):  
Minor Component ◽  
Diffraction Experiment ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Peaks ◽  
Large Width ◽  
A Minor ◽  
Component Parallel

We have performed x-ray diffraction experiments on MBE grown 〈111〉 and 〈001〉 oriented Co (3 Å)/Pt (18 Å) superlattices with the scattering vector Q covering a plane that includes a major component perpendicular and a minor component parallel to the plane of the sample. The superlattice diffraction peaks were found to have a large width parallel to the plane of the film, indicating that there is strong in-plane disorder. These broad peaks were integrated to evaluate more accurately the amount of interdiffusion at the interface, which was found to be similar in both films, contrary to what the conventional x-ray diffraction experiment suggests.

Sign in / Sign up

Export Citation Format

Share Document