479 research outputs found
A Finite-Size Scaling Study of a Model of Globular Proteins
Grand canonical Monte Carlo simulations are used to explore the metastable
fluid-fluid coexistence curve of the modified Lennard-Jones model of globular
proteins of ten Wolde and Frenkel (Science, v277, 1975 (1997)). Using both
mixed-field finite-size scaling and histogram reweighting methods, the joint
distribution of density and energy fluctuations is analyzed at coexistence to
accurately determine the critical-point parameters. The subcritical coexistence
region is explored using the recently developed hyper-parallel tempering Monte
Carlo simulation method along with histogram reweighting to obtain the density
distributions. The phase diagram for the metastable fluid-fluid coexistence
curve is calculated in close proximity to the critical point, a region
previously unattained by simulation.Comment: 17 pages, 10 figures, 2 Table
Time-dependent perturbation theory for vibrational energy relaxation and dephasing in peptides and proteins
Without invoking the Markov approximation, we derive formulas for vibrational
energy relaxation (VER) and dephasing for an anharmonic system oscillator using
a time-dependent perturbation theory. The system-bath Hamiltonian contains more
than the third order coupling terms since we take a normal mode picture as a
zeroth order approximation. When we invoke the Markov approximation, our theory
reduces to the Maradudin-Fein formula which is used to describe VER properties
of glass and proteins. When the system anharmonicity and the renormalization
effect due to the environment vanishes, our formulas reduce to those derived by
Mikami and Okazaki invoking the path-integral influence functional method [J.
Chem. Phys. 121 (2004) 10052]. We apply our formulas to VER of the amide I mode
of a small amino-acide like molecule, N-methylacetamide, in heavy water.Comment: 16 pages, 5 figures, 5 tables, submitted to J. Chem. Phy
Instantaneous Pair Theory for High-Frequency Vibrational Energy Relaxation in Fluids
Notwithstanding the long and distinguished history of studies of vibrational
energy relaxation, exactly how it is that high frequency vibrations manage to
relax in a liquid remains somewhat of a mystery. Both experimental and
theoretical approaches seem to say that there is a natural frequency range
associated with intermolecular motions in liquids, typically spanning no more
than a few hundred cm^{-1}. Landau-Teller-like theories explain how a solvent
can absorb any vibrational energy within this "band", but how is it that
molecules can rid themselves of superfluous vibrational energies significantly
in excess of these values? We develop a theory for such processes based on the
idea that the crucial liquid motions are those that most rapidly modulate the
force on the vibrating coordinate -- and that by far the most important of
these motions are those involving what we have called the mutual nearest
neighbors of the vibrating solute. Specifically, we suggest that whenever there
is a single solvent molecule sufficiently close to the solute that the solvent
and solute are each other's nearest neighbors, then the instantaneous
scattering dynamics of the solute-solvent pair alone suffices to explain the
high frequency relaxation. The many-body features of the liquid only appear in
the guise of a purely equilibrium problem, that of finding the likelihood of
particularly effective solvent arrangements around the solute. These results
are tested numerically on model diatomic solutes dissolved in atomic fluids
(including the experimentally and theoretically interesting case of I_2 in Xe).
The instantaneous pair theory leads to results in quantitative agreement with
those obtained from far more laborious exact molecular dynamics simulations.Comment: 55 pages, 6 figures Scheduled to appear in J. Chem. Phys., Jan, 199
Afterlife: the post-research affect and effect of software
Software plays an important role in contemporary research. Aside from its use for administering traditional instruments like surveys and in data analysis, the widespread use of mobile and web apps for social, medical and lifestyle engagement has led to software becoming a research intervention in its own right. For example, it is not unusual to find apps being studied for their utility as interventions in health and social life. Since the software may persist in use beyond the life of an investigation, this raises questions as to the extent of ethical duties for researchers involved in its production and/or study towards the participants involved. Key factors identified include the extent of affect created by the software, the effect it has on a participant’s life, the length of investigation, cost of maintenance and participant agency. In this article we discuss the issues raised in such situations, considering them in the context of post-research duties of care and suggesting strategies to balance the burden on researchers with the need for ongoing participant support
A counterexample to well-posedness of entropy solutions to the compressible Euler system
We deal with entropy solutions to the Cauchy problem for the isentropic
compressible Euler equations in the space-periodic case. In more than one space
dimension, the methods developed by De Lellis-Sz\'ekelyhidi enable us to show
failure of uniqueness on a finite time-interval for entropy solutions starting
from any continuously differentiable initial density and suitably constructed
bounded initial linear momenta.Comment: 29 page
Discrete Klein-Gordon models with static kinks free of the Peierls-Nabarro potential
For the nonlinear Klein-Gordon type models, we describe a general method of
discretization in which the static kink can be placed anywhere with respect to
the lattice. These discrete models are therefore free of the {\it static}
Peierls-Nabarro potential. Previously reported models of this type are shown to
belong to a wider class of models derived by means of the proposed method. A
relevant physical consequence of our findings is the existence of a wide class
of discrete Klein-Gordon models where slow kinks {\it practically} do not
experience the action of the Peierls-Nabarro potential. Such kinks are not
trapped by the lattice and they can be accelerated by even weak external
fields.Comment: 6 pages, 2 figure
Normal form for travelling kinks in discrete Klein-Gordon lattices
We study travelling kinks in the spatial discretizations of the nonlinear
Klein--Gordon equation, which include the discrete lattice and the
discrete sine--Gordon lattice. The differential advance-delay equation for
travelling kinks is reduced to the normal form, a scalar fourth-order
differential equation, near the quadruple zero eigenvalue. We show numerically
non-existence of monotonic kinks (heteroclinic orbits between adjacent
equilibrium points) in the fourth-order equation. Making generic assumptions on
the reduced fourth-order equation, we prove the persistence of bounded
solutions (heteroclinic connections between periodic solutions near adjacent
equilibrium points) in the full differential advanced-delay equation with the
technique of center manifold reduction. Existence and persistence of multiple
kinks in the discrete sine--Gordon equation are discussed in connection to
recent numerical results of \cite{ACR03} and results of our normal form
analysis
Quantum trajectories for the realistic measurement of a solid-state charge qubit
We present a new model for the continuous measurement of a coupled quantum
dot charge qubit. We model the effects of a realistic measurement, namely
adding noise to, and filtering, the current through the detector. This is
achieved by embedding the detector in an equivalent circuit for measurement.
Our aim is to describe the evolution of the qubit state conditioned on the
macroscopic output of the external circuit. We achieve this by generalizing a
recently developed quantum trajectory theory for realistic photodetectors [P.
Warszawski, H. M. Wiseman and H. Mabuchi, Phys. Rev. A_65_ 023802 (2002)] to
treat solid-state detectors. This yields stochastic equations whose (numerical)
solutions are the ``realistic quantum trajectories'' of the conditioned qubit
state. We derive our general theory in the context of a low transparency
quantum point contact. Areas of application for our theory and its relation to
previous work are discussed.Comment: 7 pages, 2 figures. Shorter, significantly modified, updated versio
Strong Attraction between Charged Spheres due to Metastable Ionized States
We report a mechanism which can lead to long range attractions between
like-charged spherical macroions, stemming from the existence of metastable
ionized states. We show that the ground state of a single highly charged
colloid plus a few excess counterions is overcharged. For the case of two
highly charged macroions in their neutralizing divalent counterion solution we
demonstrate that, in the regime of strong Coulomb coupling, the counterion
clouds are very likely to be unevenly distributed, leading to one overcharged
and one undercharged macroion. This long-living metastable configuration in
turn leads to a long range Coulomb attraction.Comment: REVTEX-published versio
Scanning Quantum Decoherence Microscopy
The use of qubits as sensitive magnetometers has been studied theoretically
and recent demonstrated experimentally. In this paper we propose a
generalisation of this concept, where a scanning two-state quantum system is
used to probe the subtle effects of decoherence (as well as its surrounding
electromagnetic environment). Mapping both the Hamiltonian and decoherence
properties of a qubit simultaneously, provides a unique image of the magnetic
(or electric) field properties at the nanoscale. The resulting images are
sensitive to the temporal as well as spatial variation in the fields created by
the sample. As an example we theoretically study two applications of this
technology; one from condensed matter physics, the other biophysics. The
individual components required to realise the simplest version of this device
(characterisation and measurement of qubits, nanoscale positioning) have
already been demonstrated experimentally.Comment: 11 pages, 5 low quality (but arXiv friendly) image
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