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Journal of Chemical Physics / Volume 124 / Issue 3 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 124, 034703 (2006); http://dx.doi.org/10.1063/1.2159486 (7 pages)

Calculation of the force between surfaces coated with grafted molecules by molecular simulation

Daniel Duque and Lourdes F. Vega

Institut de Ciència de Materials de Barcelona, Consejo Superior de Investigaciones Científicas, Campus de la UAB, 08193 Bellaterra, Spain

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(Received 13 October 2005; accepted 29 November 2005; published online 17 January 2006)

We discuss the calculation of the force between surfaces coated with anchored molecules. This force is related to the pressure and can therefore be calculated by the usual means: either by summing over all surface-particle forces or from the virial. However, we argue that the grafting of the molecule must be included by means of a restraining potential—otherwise, nonphysical results can be obtained, such as the appearance of a net force even when the particles are spaced very far away. Bond-stretching potentials are also required if the virial is employed.

© 2006 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHODOLOGY
    1. Force calculation
    2. Molecular model
    3. Simulation details
  3. RESULTS AND DISCUSSION
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

coatings, polymer blends, molecular dynamics method, bonds (chemical)

PACS

  • 81.65.-b

    Surface treatments

  • 61.43.Bn

    Structural modeling: serial-addition models, computer simulation

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2159486

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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    notice the errata by which a N/3 term appears in the equivalent of our Eq. (9), instead of the correct N.

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    D. Duque and L. F. Vega, J. Chem. Phys. 121, 8611 (2004)JCPSA6000121000017008611000001.


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