Integral equation theory for the adsorption of chain fluids in slitlike pores

Yethiraj, Arun; Hall, Carol K.
September 1991
Journal of Chemical Physics;9/1/1991, Vol. 95 Issue 5, p3749
Academic Journal
The adsorption of hard chains in slitlike pores is studied via an integral equation theory. The theory uses the growing adsorbent model in conjunction with the polymer reference interaction site model (polymer-RISM) theory to predict the wall–fluid correlation functions; wall–fluid and fluid–fluid correlations are treated using the Percus–Yevick closure relations. The theory is compared to Monte Carlo simulation data for the density profiles of 4-mers and 8-mers in slitlike pores; the theory is fairly accurate, though it tends to overestimate the density at the wall at low densities and underestimate the density at the wall at high densities. The theory also underestimates the amplitude of the oscillations in the density profile. The theory is very accurate, however, for the adsorption isotherm of 4-mers and 8-mers.


Related Articles

  • Dynamic properties of homopolymer layers adsorbed on a solid surface. Wang, Yongmei; Rajagopalan, Raj // Journal of Chemical Physics;7/8/1996, Vol. 105 Issue 2, p696 

    Dynamic properties of homopolymer layers adsorbed on a solid surface from a dilute solution are examined through dynamic Monte Carlo simulations over a range of surface/segment interaction energies and at different bulk concentrations. In particular, we studied the relationship between the...

  • Polymer adsorption on planar random surfaces. Sumithra, K.; Baumgaertner, A. // Journal of Chemical Physics;7/22/1998, Vol. 109 Issue 4, p1540 

    Examines the adsorption transitions of single self-avoiding polymer chains at chemically heterogeneous surfaces. Use of Monte Carlo methods and scaling arguments; Linear dependence of the crossover exponent phi on the dilution; Analysis of adsorption energies.

  • Grafted polymer layers with chain exchange: A Monte Carlo simulation. Lai, Pik-Yin // Journal of Chemical Physics;1/1/1993, Vol. 98 Issue 1, p669 

    By introducing a head-group energy of adsorption with the grafting surface, we simulate the grafted polymer layer including chain exchange with the bulk solution using the bond-fluctuation model. The kinetics of adsorption is relatively rapid in short times and becomes much slower in later time...

  • Adsorption of living polymers on a solid surface: A Monte Carlo simulation. Milchev, Andrey; Landau, D. P. // Journal of Chemical Physics;6/8/1996, Vol. 104 Issue 22, p9161 

    The effects of surface segregation in a polydisperse system of ‘‘living polymers,’’ confined between parallel solid surfaces, are studied by means of a lattice Monte Carlo (MC) simulation. For given density and temperature the system is characterized by exponential...

  • Monte Carlo simulation of irreversible polymer adsorption: Single chains. Konstadinidis, Kariofilis; Prager, Stephen; Tirrell, Matthew // Journal of Chemical Physics;11/15/1992, Vol. 97 Issue 10, p7777 

    We are reporting results of dynamic Monte Carlo simulations on the irreversible adsorption of single polymer chains. We find that the irreversibility of the surface-segment interaction results in trapping of segments exclusively in trains and loops but no tails. Such nonequilibrium effects are...

  • Motion of a branched polymer chain in confinement: A Monte Carlo study. Romiszowski, Piotr; Sikorski, Andrzej // Journal of Chemical Physics;9/14/2006, Vol. 125 Issue 10, p104901 

    The aim of the study was a theoretical investigation of the polymer molecules located between two parallel and impenetrable surfaces which were also attractive for polymer segments. The chains were constructed of identical segments and were restricted to knots of a simple cubic lattice. Since...

  • Introduction to Monte Carlo simulations of polymers. Binder, Kurt // AIP Conference Proceedings;1/15/2009, Vol. 1091 Issue 1, p55 

    In this lecture the basic aspects of Monte Carlo simulations are introduced, choosing models of polymers as examples. First the distinction between simple sampling and the Metropolis importance sampling algorithm is discussed, and the main limitations of the latter are discussed: lack of...

  • Conformational behavior of polymers adsorbed on nanotubes. Gurevitch, Inna; Srebnik, Simcha // Journal of Chemical Physics;4/14/2008, Vol. 128 Issue 14, p144901 

    The importance of hydrophobic interactions in determining polymer adsorption and wrapping of carbon nanotubes is still under debate. In this work, we concentrate on the effect of short-ranged weakly attractive hydrophobic interactions between polymers and nanotubes (modeled as an infinitely long...

  • Static and dynamic properties of tethered chains at adsorbing surfaces: A Monte Carlo study. Descas, Radu; Sommer, Jens-Uwe; Blumen, Alexander // Journal of Chemical Physics;5/8/2004, Vol. 120 Issue 18, p8831 

    We present extensive Monte Carlo simulations of tethered chains of length N on adsorbing surfaces, considering the dilute case in good solvents, and analyze our results using scaling arguments. We focus on the mean number M of chain contacts with the adsorbing wall, on the chain’s...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics