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Osmosis with active solutes
Authors:
Thomas W. Lion,
Rosalind J. Allen
Abstract:
Despite much current interest in active matter, little is known about osmosis in active systems. Using molecular dynamics simulations, we investigate how active solutes perturb osmotic steady states. We find that solute activity increases the osmotic pressure, and can also expel solvent from the solution - i.e. cause reverse osmosis. The latter effect cannot be described by an effective temperatur…
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Despite much current interest in active matter, little is known about osmosis in active systems. Using molecular dynamics simulations, we investigate how active solutes perturb osmotic steady states. We find that solute activity increases the osmotic pressure, and can also expel solvent from the solution - i.e. cause reverse osmosis. The latter effect cannot be described by an effective temperature, but can be reproduced by mapping the active solution onto a passive one with the same degree of local structuring as the passive solvent component. Our results provide a basic framework for understanding active osmosis, and suggest that activity-induced structuring of the passive component may play a key role in the physics of active-passive mixtures.
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Submitted 6 February, 2014;
originally announced February 2014.
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Osmosis in a minimal model system
Authors:
Thomas W. Lion,
Rosalind J. Allen
Abstract:
Osmosis plays a central role in the function of living and soft matter systems. While the thermodynamics of osmosis is well understood, the underlying microscopic dynamical mechanisms remain the subject of discussion. Unraveling these mechanisms is a crucial prerequisite for eventually understanding osmosis in non-equilibrium systems. Here, we investigate the microscopic basis of osmosis, in a sys…
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Osmosis plays a central role in the function of living and soft matter systems. While the thermodynamics of osmosis is well understood, the underlying microscopic dynamical mechanisms remain the subject of discussion. Unraveling these mechanisms is a crucial prerequisite for eventually understanding osmosis in non-equilibrium systems. Here, we investigate the microscopic basis of osmosis, in a system at equilibrium, using molecular dynamics simulations of a minimal model in which repulsive solute and solvent particles differ only in their interactions with an external potential. For this system, we can derive a simple virial-like relation for the osmotic pressure. Our simulations support an intuitive picture in which the solvent concentration gradient, at osmotic equilibrium, arises from the balance between an outward force, caused by the increased total density in the solution, and an inward diffusive flux caused by the decreased solvent density in the solution. While more complex effects may occur in other osmotic systems, they are not required for a description of the basic physics of osmosis in this minimal model.
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Submitted 14 June, 2013; v1 submitted 30 July, 2012;
originally announced July 2012.
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Computing the local pressure in molecular dynamics simulations
Authors:
Thomas Lion,
Rosalind J. Allen
Abstract:
Computer simulations of inhomogeneous soft matter systems often require accurate methods for computing the local pressure. We present a simple derivation, based on the virial relation, of two equivalent expressions for the local (atomistic) pressure in a molecular dynamics simulation. One of these expressions, previously derived by other authors via a different route, involves summation over inter…
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Computer simulations of inhomogeneous soft matter systems often require accurate methods for computing the local pressure. We present a simple derivation, based on the virial relation, of two equivalent expressions for the local (atomistic) pressure in a molecular dynamics simulation. One of these expressions, previously derived by other authors via a different route, involves summation over interactions between particles within the region of interest; the other involves summation over interactions across the boundary of the region of interest. We illustrate our derivation using simulations of a simple osmotic system; both expressions produce accurate results even when the region of interest over which the pressure is measured is very small.
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Submitted 30 July, 2012; v1 submitted 11 November, 2011;
originally announced November 2011.