An equation is derived which relates. for all boundary conditions currently used, the dipole moment fluctuations observed in computer simulations of polar systems to the frequency-dependent dielectric constant. Provided that the moditied dipohr interactions do not explicitly depend upon time, the re
On the calculation of temperature derivatives for the dielectric constant in computer simulations
β Scribed by Igor P Omelyan
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 564 KB
- Volume
- 208
- Category
- Article
- ISSN
- 0375-9601
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Macroscopic relations are derived between the dielectric constant and the fluctuations of the dipole moment of a substance. They can be used as a basis for a microscopic calculation of the dielectric constant. For an appropriate model this confirms Onsager's equation. A different relation, derived b
We present a successful calculation of the static dielectric constant of water based on simulations of microscopic droplets in vacuum. A 1.5 ns simulation of a 24 ~ radius sphere of TIP3P water gives ~ -82 + 5 at 292 K; a 2 ns simulation of a 14 sphere gives β’ ffi 82 + 5 at 294 K. Inclusion of all e
hlsritur fir ExperinlentalpIl~~-~. UnirersitZt Men. Strudlhofgasse 4. A-l 090 Viemra. Ausrria and 0. STEINHAUSER Institut fair i%eoretische Cllemie mid Strahlemhcmie. Utk\_?rsitEt Wien. Mikri~~gerstrasse 2 7. d-l 090 Henna. Amtrio
In dilute ionic solutions. the solute-dependenl dielectric txnslanl varies as a lmzar runclion of concentrallon In Lhis note we consider alternative theoretical router; to the limiting slope. and compare numerical resulls for ions in dipolar hard-sphere and water-like solvents