Biomedical subjects

Jeremy Schofield

Publications and source records attributed to Jeremy Schofield.

7 recordsLinked to original sources

PubMed2005

Mode-coupling theory for multiple-time correlation functions of tagged particle densities and dynamical filters designed for glassy systems.

The theoretical framework for higher-order correlation functions involving multiple times and multiple points in a classical, many-body system developed by Van Zon and Schofield [Phys. Rev. E 2002, 65, 011106] is extended here to include tagged particle densities. Such densities have found an intriguing application as proposed measures of dynamical heterogeneities in structural glasses. The theoretical formalism is based upon projection operator techniques which are used to isolate the slow time evolution of dynamical variables by expanding the slowly evolving component of arbitrary variables in an infinite basis composed of the products of slow variables of the system. The resulting formally exact mode-coupling expressions for multiple-point and multiple-time correlation functions are made tractable by applying the so-called N-ordering method. This theory is used to derive for moderate densities the leading mode coupling expressions for indicators of relaxation type and domain relaxation, which use dynamical filters that lead to multiple-time correlations of a tagged particle density. The mode coupling expressions for higher order correlation functions are also successfully tested against simulations of a hard sphere fluid at relatively low density.

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PubMed2005

Glassy dynamics and domains: explicit results for the East model.

A general matrix-based scheme for analyzing the long-time dynamics in kinetically constrained models such as the East model is presented. The treatment developed here is motivated by the expectation that slowly relaxing spin domains of arbitrary size govern the highly cooperative events that lead to spin relaxation at long times. To account for the role of large spin domains in the dynamics, a complete basis expressed in terms of domains of all sizes is introduced. It is first demonstrated that accounting for single domains of all possible sizes leads to a simple analytical result for the two-time single-spin correlation function in the East model that is in excellent quantitative agreement with simulation data for equilibrium spin-up density values c > or = 0.6. It is then shown that including also two neighboring domains leads to a closed expression that describes the slow relaxation of the system down to c approximately 0.3. Ingredients of generalizing the method to lower values of c are also provided, as well as to other models. The main advantage of this approach is that it gives explicit analytical results and that it requires neither an arbitrary closure for the memory kernel nor the construction of an irreducible memory kernel. It also allows one to calculate quantities that measure heterogeneity in the same framework, as is illustrated on the neighbor-pair correlation function, the average relaxation time, and the width of the distribution of relaxation times.

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PubMed2004

Langevin equation for the extended Rayleigh model with an asymmetric bath.

In this paper a one-dimensional model of two infinite gases separated by a movable heavy piston is considered. The nonlinear Langevin equation for the motion of the piston is derived from first principles for the case when the thermodynamic parameters and/or the molecular masses of gas particles on the left and right sides of the piston are different. Microscopic expressions involving time correlation functions of the force between bath particles and the piston are obtained for all parameters appearing in the nonlinear Langevin equation. It is demonstrated that the equation has stationary solutions corresponding to directional fluctuation-induced drift in the absence of systematic forces. In the case of ideal gases interacting with the piston via a quadratic repulsive potential, the model is exactly solvable and explicit expressions for the kinetic coefficients in the nonlinear Langevin equation are derived. The transient solution of the nonlinear Langevin equation is analyzed perturbatively and it is demonstrated that previously obtained results for systems with the hard-wall interaction are recovered.

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PubMed2003

Langevin equation for the Rayleigh model with finite-range interactions.

Both linear and nonlinear Langevin equations are derived directly from the Liouville equation for an exactly solvable model consisting of a Brownian particle of mass M interacting with ideal gas molecules of mass m via a quadratic repulsive potential. Explicit microscopic expressions for all kinetic coefficients appearing in these equations are presented. It is shown that the range of applicability of the Langevin equation, as well as statistical properties of random force, may depend not only on the mass ratio m/M but also on the parameter Nm/M, involving the average number N of molecules in the interaction zone around the particle. For the case of a short-ranged potential, when N<<1, analysis of the Langevin equations yields previously obtained results for a hard-wall potential in which only binary collisions are considered. For the finite-ranged potential, when multiple collisions are important (N>>1), the model describes nontrivial dynamics on time scales that are on the order of the collision time, a regime that is usually beyond the scope of more phenomenological models.

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PubMed2002

Trapping, reflection, and fragmentation in a classical model of atom-lattice collisions.

A classical one-dimensional model of the collision of an atom of mass M with a cold, semi-infinite harmonic lattice comprised of identical atoms of mass m is considered. In the model, the interactions between the incident atom (adatom) and the lattice are described in terms of a truncated parabolic potential by which the adatom is harmonically bound to the lattice at short distances but evolves freely when its distance is larger than a critical length R(c). The dynamics of the adatom colliding with an infinitely cold lattice is studied as a function of the initial velocity of the adatom. In order to determine whether the colliding atom is bound or reflected from the lattice in the asymptotic time limit, "secondary" collision events in which the incident atom leaves and reenters the interaction zone of the lattice are carefully considered. It is demonstrated that secondary collisions anticipated to be important for heavy adatoms (mu=m/M<1) also occur in the case of light adatoms (mu > or = 1). It is shown that the neglect of secondary collisions leads to an underestimation of the lower energy bound for adatom reflection of roughly 10% for mu close to 1. By generalizing the model to allow for the breaking of lattice bonds, the phenomenon of collision-induced lattice fragmentation is investigated.

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PubMed2001

Mode-coupling theory for multiple-point and multiple-time correlation functions.

We present a theoretical framework for higher-order correlation functions involving multiple times and multiple points in a classical, many-body system. Such higher-order correlation functions have attracted much interest recently in the context of various forms of multidimensional spectroscopy, and have found an intriguing application as proposed measures of dynamical heterogeneities in structural glasses. The theoretical formalism is based upon projection operator techniques that are used to isolate the slow time evolution of dynamical variables by expanding the slowly evolving component of arbitrary variables in an infinite, "multilinear" basis composed of the products of slow variables of the system. Using the formalism, a formally exact mode coupling theory is derived for multiple-point and multiple-time correlation functions. The resulting expressions for higher-order correlation functions are made tractable by applying a rigorous perturbation scheme, called the N-ordering method, which is exact for systems with finite correlation lengths in the thermodynamic limit. The theory is contrasted with standard mode coupling theories in which the noise or fluctuating force appearing in the generalized Langevin equation is assumed to be Gaussian, and it is demonstrated that the non-Gaussian nature of the fluctuating forces leads to important contributions to higher-order correlation functions. Finally, the higher-order correlation functions are evaluated analytically for an ideal gas system for which it is shown that the mode coupling theory is exact.

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PubMed2001

Multiple-point and multiple-time correlation functions in a hard-sphere fluid.

A recent mode-coupling theory of higher-order correlation functions is tested on a simple hard-sphere fluid system at intermediate densities. Multiple-point and multiple-time correlation functions of the densities of conserved variables are calculated in the hydrodynamic limit and compared to results obtained from event-based molecular dynamics simulations. It is demonstrated that the mode-coupling theory results are in excellent agreement with the simulation results provided that dissipative couplings are included in the vertices appearing in the theory. In contrast, simplified mode-coupling theories in which the densities obey Gaussian statistics neglect important contributions to both the multiple point and multiple-time correlation functions on all time scales.

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