A general, accurate procedure for calculating molecular interaction force.

نویسندگان

  • Pinghai Yang
  • Xiaoping Qian
چکیده

The determination of molecular interaction forces, e.g., van der Waals force, between macroscopic bodies is of fundamental importance for understanding sintering, adhesion and fracture processes. In this paper, we develop an accurate, general procedure for van der Waals force calculation. This approach extends a surface formulation that converts a six-dimensional (6D) volume integral into a 4D surface integral for the force calculation. It uses non-uniform rational B-spline (NURBS) surfaces to represent object surfaces. Surface integrals are then done on the parametric domain of the NURBS surfaces. It has combined advantages of NURBS surface representation and surface formulation, including (1) molecular interactions between arbitrary-shaped objects can be represented and evaluated by the NURBS model further common geometries such as spheres, cones, planes can be represented exactly and interaction forces are thus calculated accurately; (2) calculation efficiency is improved by converting the volume integral to the surface integral. This approach is implemented and validated via its comparison with analytical solutions for simple geometries. Calculation of van der Waals force between complex geometries with surface roughness is also demonstrated. A tutorial on the NURBS approach is given in Appendix A.

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

A Mathematical Formulation to Estimate the Fundamental Period of High-Rise Buildings Including Flexural-Shear Behavior and Structural Interaction

The objective of the current study is to develop a simple formula to estimate the fundamental vibration period of tall buildings for using in equivalent lateral force analysis specified in building codes. The method based on Sturm-Liouville differential equation is presented here for estimating the fundamental period of natural vibration. The resulting equation, based on the continuum represent...

متن کامل

Dynamical Simulations with Highly Improved Staggered Quarks

It is well established that lattice artifacts can be suppressed substantially by the use of SU(3)projected smeared links in the fermion action. An example is the Highly Improved Staggered Quark action where the ASQ-like effective links are constructed from reunitarized Fat7 links. A general procedure is presented for computing the derivative of the fermion action with respect to the base links ...

متن کامل

Solvation Force in Hard Ellipsoid Molecular Liquids with Rod-Sphere and Rod- Surface Interactions

In previous work, one of us calculated the Solvation force of hard ellipsoid fluid with hard Gaussian overlap potential using hard needle wall interaction and non-linear equation proposed by Grimson- Rickyazen. In present work, using density functional theory and extended restricted orientation model, the solvation force of hard ellipsoid fluid in presence of more realistic rod- sphere and rod-...

متن کامل

Nanobiomechanical Properties of Microtubules

Microtubules, the active filaments with tubular shapes, play important roles in a wide range of cellular functions, including structural supports, mitosis, cytokinesis, and vesicular transport, which are essential for the growth and division of eukaryotic cells. Finding properties of microtubules is one of the main concerns of scientists. This work helps to obtain mechanical properties of m...

متن کامل

Calculation of free-energy differences and potentials of mean force by a multi-energy gap method.

A method is proposed to significantly accelerate the convergence of free-energy calculations. It introduces a bias factor in Monte Carlo simulations or, equivalently, a bias force in molecular dynamics simulations. The bias factor targets the energy gap, i.e., the difference in energy function between two states, and is therefore specifically designed for calculating free-energy differences. Th...

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:
  • Journal of colloid and interface science

دوره 337 2  شماره 

صفحات  -

تاریخ انتشار 2009