1,115 research outputs found
Forward Flux Sampling for rare event simulations
Rare events are ubiquitous in many different fields, yet they are notoriously
difficult to simulate because few, if any, events are observed in a conventiona
l simulation run. Over the past several decades, specialised simulation methods
have been developed to overcome this problem. We review one recently-developed
class of such methods, known as Forward Flux Sampling. Forward Flux Sampling
uses a series of interfaces between the initial and final states to calculate
rate constants and generate transition paths, for rare events in equilibrium or
nonequilibrium systems with stochastic dynamics. This review draws together a
number of recent advances, summarizes several applications of the method and
highlights challenges that remain to be overcome.Comment: minor typos in the manuscript. J.Phys.:Condensed Matter (accepted for
publication
Boundary Conditions on Internal Three-Body Wave Functions
For a three-body system, a quantum wave function with definite
and quantum numbers may be expressed in terms of an internal wave
function which is a function of three internal coordinates. This
article provides necessary and sufficient constraints on to
ensure that the external wave function is analytic. These
constraints effectively amount to boundary conditions on and its
derivatives at the boundary of the internal space. Such conditions find
similarities in the (planar) two-body problem where the wave function (to
lowest order) has the form at the origin. We expect the boundary
conditions to prove useful for constructing singularity free three-body basis
sets for the case of nonvanishing angular momentum.Comment: 41 pages, submitted to Phys. Rev.
Distinguishing globally-driven changes from regional- and local-scale impacts: the case for long-term and broad-scale studies of recovery from pollution
Marine ecosystems are subject to anthropogenic change at global, regional and local scales. Global drivers interact with regional- and local-scale impacts of both a chronic and acute nature. Natural fluctuations and those driven by climate change need to be understood to diagnose local- and regional-scale impacts, and to inform assessments of recovery. Three case studies are used to illustrate the need for long-term studies: (i) separation of the influence of fishing pressure from climate change on bottom fish in the English Channel; (ii) recovery of rocky shore assemblages from the Torrey Canyon oil spill in the southwest of England; (iii) interaction of climate change and chronic Tributyltin pollution affecting recovery of rocky shore populations following the Torrey Canyon oil spill. We emphasize that âbaselinesâ or âreference statesâ are better viewed as envelopes that are dependent on the time window of observation. Recommendations are made for adaptive management in a rapidly changing world
First-principles calculations of the phase stability of TiO2
Published versio
Hellmann-Feynman theorem and fluctuation-correlation analysis of the Calogero-Sutherland model
Exploiting the results of the exact solution for the ground state of the
one-dimensional spinless quantum gas of Fermions and impenetrable Bosons with
the mu/x_{ij}^2 particle-particle interaction, the Hellmann-Feynman theorem
yields mutually compensating divergences of both the kinetic and the
interaction energy in the limiting case mu to -1/4. These divergences result
from the peculiar behavior of both the momentum distribution (for large
momenta) and the pair density (for small inter-particle separation). The
available analytical pair densities for mu=-1/4, 0, and 2 allow to analyze
particle-number fluctuations. They are suppressed by repulsive interaction
(mu>0), enhanced by attraction (mu<0), and may therefore measure the kind and
strength of correlation. Other recently proposed purely quantum-kinematical
measures of the correlation strength arise from the small-separation behavior
of the pair density or - for Fermions - from the non-idempotency of the
momentum distribution and its large-momenta behavior. They are compared with
each other and with reference-free, short-range correlation-measuring ratios of
the kinetic and potential energies.Comment: 30 pages, 9 figures, revised version, short version appeared as PRB
62, 15279-15282 (2000
Degradation versus self-assembly of block copolymer micelles
The stability of micelles self-assembled from block copolymers can be altered
by the degradation of the blocks. Slow degradation shifts the equilibrium size
distribution of block copolymer micelles and change their properties.
Quasi-equilibrium scaling theory shows that the degradation of hydrophobic
blocks in the core of micelles destabilize the micelles reducing their size,
while the degradation of hydrophilic blocks forming coronas of micelles favors
larger micelles and may, at certain conditions, induce the formation of
micelles from individual chains.Comment: Published in Langmuir http://pubs.acs.org/doi/pdf/10.1021/la204625
The Value of Information for Populations in Varying Environments
The notion of information pervades informal descriptions of biological
systems, but formal treatments face the problem of defining a quantitative
measure of information rooted in a concept of fitness, which is itself an
elusive notion. Here, we present a model of population dynamics where this
problem is amenable to a mathematical analysis. In the limit where any
information about future environmental variations is common to the members of
the population, our model is equivalent to known models of financial
investment. In this case, the population can be interpreted as a portfolio of
financial assets and previous analyses have shown that a key quantity of
Shannon's communication theory, the mutual information, sets a fundamental
limit on the value of information. We show that this bound can be violated when
accounting for features that are irrelevant in finance but inherent to
biological systems, such as the stochasticity present at the individual level.
This leads us to generalize the measures of uncertainty and information usually
encountered in information theory
In vitro and in vivo mRNA delivery using lipid-enveloped pHresponsive polymer nanoparticles
Biodegradable coreâshell structured nanoparticles with a poly(ÎČ-amino ester) (PBAE) core enveloped by a phospholipid bilayer shell were developed for in vivo mRNA delivery with a view toward delivery of mRNA-based vaccines. The pH-responsive PBAE component was chosen to promote endosome disruption, while the lipid surface layer was selected to minimize toxicity of the polycation core. Messenger RNA was efficiently adsorbed via electrostatic interactions onto the surface of these net positively charged nanoparticles. In vitro, mRNA-loaded particle uptake by dendritic cells led to mRNA delivery into the cytosol with low cytotoxicity, followed by translation of the encoded protein in these difficult-to-transfect cells at a frequency of 30%. Particles loaded with mRNA administered intranasally (i.n.) in mice led to the expression of the reporter protein luciferase in vivo as soon as 6 h after administration, a time point when naked mRNA given i.n. showed no expression. At later time points, luciferase expression was detected in naked mRNA-treated mice, but this group showed a wide variation in levels of transfection, compared to particle-treated mice. This system may thus be promising for noninvasive delivery of mRNA-based vaccines.United States. Dept. of Defense (Institute for Soldier Nanotechnology, contract W911NF-07-D-0004)Ragon Institute of MGH, MIT and HarvardSingapore. Agency for Science, Technology and ResearchHoward Hughes Medical Institute (Investigator
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