Multiple-image treatment of induced charges in Monte Carlo simulations of electrolytes near a spherical dielectric interface.

نویسندگان

  • Zecheng Gan
  • Zhenli Xu
چکیده

The polarization-induced charges of a dielectric sphere are studied for charged colloidal systems in electrolyte solutions with a primitive model. The method of constructing multiple-image charges is used to approximate the polarization potential of a microion outside the sphere; it is based on a numerical discretization of the potential's analytical integral representation, and can systematically approximate the exact potential with desired accuracy by varyiation of the number of point images. Different aspects of the image effects are then investigated by Monte Carlo simulations for several colloidal systems, in both salt-free and salty environments. Furthermore, we studied the influence of discrete surface charges of different valences, and demonstrate that the polarization charges can significantly strengthen charge reversal for the colloid-microion complex, especially for multivalent interfacial ions.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Modeling the surface charge evolution of spherical nanoparticles by considering dielectric discontinuity effects at the solid/electrolyte solution interface.

It is well known that the electrostatic repulsions between charges on neighboring sites decrease the effective charge at the surface of a charged nanoparticle (NP). However, the situation is more complex close to a dielectric discontinuity, since charged sites are interacting not only with their neighbors but also with their own image charges and the image charges of all neighbors. Titrating si...

متن کامل

CT-Based Brachytherapy Treatment Planning using Monte Carlo Simulation Aided by an Interface Software

Introduction: In brachytherapy, radioactive sources are placed close to the tumor, therefore, small changes in their positions can cause large changes in the dose distribution. This emphasizes the need for computerized treatment planning. The usual method for treatment planning of cervix brachytherapy uses conventional radiographs in the Manchester system. Nowadays, because of their advantages ...

متن کامل

Computing induced charges in inhomogeneous dielectric media: application in a Monte Carlo simulation of complex ionic systems.

The efficient calculation of induced charges in an inhomogeneous dielectric is important in simulations and coarse-grained models in molecular biology, chemical physics, and electrochemistry. We present the induced charge computation (ICC) method for the calculation of the polarization charges based on the variational formulation of Allen et al. [Phys. Chem. Chem. Phys. 3, 4177 (2001)]. We give...

متن کامل

Effects of surface site distribution and dielectric discontinuity on the charging behavior of nanoparticles: a grand canonical Monte Carlo study.

The surface site distribution and the dielectric discontinuity effects on the charging process of a spherical nanoparticle (NP) have been investigated. It is well known that electrostatic repulsion between charges on neighbouring sites tends to decrease the effective charge of a NP. The situation is more complicated close to a dielectric breakdown, since here a charged site is not only interact...

متن کامل

Energy Study at Different Temperatures for Active Site of Azurin in Water, Ethanol, Methanol and Gas Phase by Monte Carlo Simulations

The interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the Monte Carlo simulation. In this paper we present quantitative results of Monte Carlo calculations of potential energies of ...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • Physical review. E, Statistical, nonlinear, and soft matter physics

دوره 84 1 Pt 2  شماره 

صفحات  -

تاریخ انتشار 2011