+ Site Statistics
+ Search Articles
+ PDF Full Text Service
How our service works
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ Translate
+ Recently Requested

New evaluation of reconstructed spatial distribution function from radial distribution functions



New evaluation of reconstructed spatial distribution function from radial distribution functions



Journal of Chemical Physics 125(11): 114102



Although three dimensional (3D) solvation structure is much more informative than one dimensional structure, its evaluation is difficult experimentally and theoretically. In our previous Communication [Yokogawa et al., J. Chem. Phys. 123, 211102 (2005)], we proposed a new method to present reconstructed spatial distribution function (RC-SDF) from a set of radial distribution functions (RDFs). In this article, we successfully extended the method more accurately with new basis sets. This new method was applied to two liquid solvation structures, methanol and dimethyl sulfoxide, as examples. Their RC-SDFs evaluated here clearly show that the former solvation structure is well defined while the latter one is broad, which agrees well with the SDFs calculated directly from molecular dynamics simulations. These results indicate that the method can reproduce well these 3D solvation structures in reasonable computational cost.

Please choose payment method:






(PDF emailed within 0-6 h: $19.90)

Accession: 049685065

Download citation: RISBibTeXText

PMID: 16999461

DOI: 10.1063/1.2345199


Related references

A new method to reconstruct three-dimensional spatial distribution function from radial distribution function in solvation structure. Journal of Chemical Physics 123(21): 211102, 2005

Fast Calculations of Electrostatic Solvation Free Energy from Reconstructed Solvent Density using proximal Radial Distribution Functions. Journal of Physical Chemistry Letters 2(13): 1626-1632, 2011

Methods of evaluation of elastic constants and several other properties using radial distribution functions. Physical Review. B Condensed Matter 39(13): 9467-9475, 1989

Bacterial community radial-spatial distribution in biofilms along pipe wall in chlorinated drinking water distribution system of East China. Applied Microbiology and Biotechnology 101(2): 749-759, 2017

Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas. Physical Review. B Condensed Matter 50(3): 1391-1405, 1994

A simple method for evaluation of the self-consistency of the radial distribution functions and the orientation of water molecules in the first coordination sphere from the results of molecular dynamics calculations. Russian Chemical Bulletin 49(11): 1815-1819, 2000

Effects of Bridge Functions on Radial Distribution Functions of Liquid Water. Interdisciplinary Sciences Computational Life Sciences 7(2): 152-156, 2015

Effects of bridge functions on radial distribution functions of liquid water. Interdisciplinary Sciences Computational Life Sciences 2014:, 2014

Spatial distribution of soil attributes on reconstructed minesoils. Soil Science Society of America Journal 57(3): 782-786, 1993

Quantitative evaluation of spinodal decomposition in Fe-Cr by atom probe tomography and radial distribution function analysis. Microscopy and Microanalysis 19(3): 665-675, 2013

Recovering the orientation distribution function with maximum entropy from experimental pole distribution functions. Theory and Practice of Applied Geophysics 4: 53-65, 1990

Bounds for a joint distribution function with fixed sub-distribution functions: Application to competing risks. Proceedings of the National Academy of Sciences of the United States of America 73(1): 11-13, 1976

Theorems and implications of a model independent elimination distribution function decomposition of linear and some nonlinear drug dispositions iii. peripheral bioavailability and distribution time concepts applied to the evaluation of distribution kinetics. Journal of Pharmacokinetics and Biopharmaceutics 15(3): 281-304, 1987

Theorems and implications of a model-independent elimination/distribution function decomposition of linear and some nonlinear drug dispositions. III. Peripheral bioavailahility and distribution time concepts applied to the evaluation of distribution kinetics. Journal of Pharmacokinetics and Pharmacodynamics 15(3): 281-304, 1987

Asymptotic distribution of the empirical spatial cumulative distribution function predictor and prediction bands based on a subsampling method. Probability Theory and Related Fields 114(1): 55-84, 1999