Interfaces have been recently a subject of profound interest for physicists, chemists
and biologists because of the processes taking place in the interfacial region
like adsorption, catalysis of chemical reactions etc. Computer simulations treat
an interface in a full atomic level and by that they are a valuable complementary
technique for experiment and theory. In this paper, different methods for the calculation
of an interfacial tension by computer simulations are described and compared.
The most commonly used method for the interfacial tension calculation was
developed by Kirkwood-Buff. It is based on the mechanical route definition. This
approach uses normal and tangential pressure components of the pressure tensor.
The interfacial tension can be also evaluated through its thermodynamic definition.
The method of Bennett defines the interfacial tension as the free energy difference
of two (or more) systems relative to the difference in interfacial areas. The “test-
-area” method is based upon the perturbation formalism. The test state is obtained
from an infinitesimal change of the surface area of the reference system. The third
method based on the thermodynamic route used to evaluate the interfacial tension
is thought as an expanded ensemble simulation where two systems with different
free energy and the interfacial area are connected by a discrete chain of intermediate
subsystems. The next approach is based on the capillary wave theory formalism
which provides a relationship between the surface tension and the wave width due
the capillarity broadening. Interfacial tension may be also computed from the square
gradient theory which is based on the expansion of the Hemholtz free energy in
the Taylor series around the homogeneous state with the assumption that the molecular
gradients in the interface are small compared to intermolecular distance. The
theoretical basis, application and results of computer simulations of each method
are presented. Aa accuracy of the methods in different simulation methodologies
and systems is compared.
Ta witryna wykorzystuje pliki cookies do przechowywania informacji na Twoim komputerze. Pliki cookies stosujemy w celu świadczenia usług na najwyższym poziomie, w tym w sposób dostosowany do indywidualnych potrzeb. Korzystanie z witryny bez zmiany ustawień dotyczących cookies oznacza, że będą one zamieszczane w Twoim komputerze. W każdym momencie możesz dokonać zmiany ustawień dotyczących cookies
Informacja
SZANOWNI CZYTELNICY!
UPRZEJMIE INFORMUJEMY, ŻE BIBLIOTEKA FUNKCJONUJE W NASTĘPUJĄCYCH GODZINACH:
Wypożyczalnia i Czytelnia Główna: poniedziałek – piątek od 9.00 do 19.00