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Register a new userModel of a fluid at small and large length scales and the hydrophobic effect
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We present a statistical field theory to describe large length scale effects induced by solutes in a cold and otherwise placid liquid. The theory divides space into a cubic grid of cells. The side length of each cell is of the order of the bulk correlation length of the bulk liquid. Large length scale states of the cells are specified with an Ising variable. Finer length scale effects are described with a Gaussian field, with mean and variance affected by both the large length scale field and by the constraints imposed by solutes. In the absence of solutes and corresponding constraints, integration over the Gaussian field yields an effective lattice gas Hamiltonian for the large length scale field. In the presence of solutes, the integration adds additional terms to this Hamiltonian. We identify these terms analytically. They can provoke large length scale effects, such as the formation of interfaces and depletion layers. We apply our theory to compute the reversible work to form a bubble in liquid water, as a function of the bubble radius. Comparison with molecular simulation results for the same function indicates that the theory is reasonably accurate. Importantly, simulating the large length scale field involves binary arithmetic only. It thus provides a computationally convenient scheme to incorporate explicit solvent dynamics and structure in simulation studies of large molecular assemblies.
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A new segregation criterion based on the inelastic Enskog kinetic equation is derived to show the transition between the Brazil-nut effect (BNE) and the reverse Brazil-nut effect (RBNE) by varying the different parameters of the system. In contrast to previous theoretical attempts the approach is not limited to the near-elastic case, takes into account the influence of both thermal gradients and gravity and applies for moderate densities. The form of the phase-diagrams for the BNE/RBNE transition depends sensitively on the value of gravity relative to the thermal gradient, so that it is possible to switch between both states for given values of the mass and size ratios, the coefficients of restitution and the solid volume fraction. In particular, the influence of collisional dissipation on segregation becomes more important when the thermal gradient dominates over gravity than in the opposite limit. The present analysis extends previous results derived in the dilute limit case and is consistent with the findings of some recent experimental results.
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