Dielectric relaxation in water. Computer simulations with the TIP4P potential
In this second paper in a series of systematic investigations seeking to relate the dielectric properties of water to the features of the intermolecular potential, extensive molecular dynamics simulat...
In this second paper in a series of systematic investigations seeking to relate the dielectric properties of water to the features of the intermolecular potential, extensive molecular dynamics simulat...
Localization of an excess electron in water clusters
Simulation of e−–(H20)n for n=1,2,3 done at 5 K, using path integral Monte Carlo methods shows that a water dimer as well as a water trimer in the linear configuration can bind an electron...
Simulation of e−–(H20)n for n=1,2,3 done at 5 K, using path integral Monte Carlo methods shows that a water dimer as well as a water trimer in the linear configuration can bind an electron...
Ewald sum of the Rotne–Prager tensor
J. Chem. Phys. 85, 1581 (1986); doi:10.1063/1.451199
Issue Date: 1 August 1986
You are not logged in to this journal. Log in
The lattice sum of the Rotne–Prager hydrodynamic mobility tensor is cast into a rapidly converging form by an Ewald summation technique. The result has a direct application to the problem of how to deal with the long range of hydrodynamic interactions in computer simulations of macromolecular solutions.
The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
| History: | Received 2 April 1986; accepted 17 April 1986 |
| Permalink: |
http://link.aip.org/link/?JCPSA6/85/1581/1 |
| BUY THIS ARTICLE | (US$24) |
|
|
Connotea
CiteULike
del.icio.us
BibSonomy
KEYWORDS and PACS
- 61.25.Hq
Structure of liquids and solids; crystallography Studies of specific liquid structures Macromolecular and polymer solutions (solubility, swelling, etc.); polymer melts - 61.20.Ja
Structure of liquids and solids; crystallography Classical, semiclassical, and quantum theories of liquid structure Computer simulation of static and dynamic behavior - 47.90.+a
Fluid dynamics Other topics in fluid dynamics - YEAR: 1986
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (14)
For access to fully linked references, you need to log in.
For access to fully linked references, you need to Log in.
- S. G. Brush, H. L. Sahlin, and E. Teller, J. Chem. Phys. 45, 2102 (1966);
- P. P. Ewald,
Ann. Phys. 64, 253 (1921 ). - W. van Megen, I. Snook, and P. N. Pusey, J. Chem. Phys. 78, 931 (1983).
- J. Bacon, E. Dickinson, and R. Parker,
Faraday Discuss. Chem. Soc. 76, 165 (1983 ). - I. Snook, W. van Megen, and R. J. A. Tough, J. Chem. Phys. 78, 5825 (1983).
- The point is that the screened mobility results from Darcy's equation for flow through a bed of particles which are immobilized by external forces and is a consequence of the absorption of fluid momentum at the particle surfaces. In this respect such porous media are fundamentally different from suspensions of freely moving particles which merely scatter the momentum flow.
- J. Rotne and S. Prager, J. Chem. Phys. 50, 4831 (1969).
- B. R. A. Nijboer and F. W. de Wette,
Physica 23, 309 (1957 ). - For a related application see R. Kapral and D. Bedeaux,
Physica A 91, 590 (1978 ). - To evaluate this integral, write
![[integral]](http://scitation.aip.org/stockgif3/int.gif)
dr r2 sinkr erf(
r) = −(![[partial-derivative]](http://scitation.aip.org/stockgif3/part.gif)
2/k2) ×r), where r). = r) = k−1−k−1{1−exp(−1/4−2k2)}. - B. U. Felderhof,
Physica A 89, 373 (1977 ). - C. W. J. Beenakker and P. Mazur,
Phys. Lett. A 91, 290 (1982 ). - C. W. J. Beenakker and P. Mazur,
Physica A 126, 349 (1984 ). - C. W. J. Beenakker,
Physica A 128, 48 (1984 ).
