51 research outputs found
Reinforcement learning of rare diffusive dynamics
We present a method to probe rare molecular dynamics trajectories directly using reinforcement learning. We consider trajectories that are conditioned to transition between regions of configuration space in finite time, such as those relevant in the study of reactive events, and trajectories exhibiting rare fluctuations of time-integrated quantities in the long time limit, such as those relevant in the calculation of large deviation functions. In both cases, reinforcement learning techniques are used to optimize an added force that minimizes the KullbackāLeibler divergence between the conditioned trajectory ensemble and a driven one. Under the optimized added force, the system evolves the rare fluctuation as a typical one, affording a variational estimate of its likelihood in the original trajectory ensemble. Low variance gradients employing value functions are proposed to increase the convergence of the optimal force. The method we develop employing these gradients leads to efficient and accurate estimates of both the optimal force and the likelihood of the rare event for a variety of model systems
Nanoscale Dynamics of Phase Flipping in Water near its Hypothesized Liquid-Liquid Critical Point
Achieving a coherent understanding of the many thermodynamic and dynamic
anomalies of water is among the most important unsolved puzzles in physics,
chemistry, and biology. One hypothesized explanation imagines the existence of
a line of first order phase transitions separating two liquid phases and
terminating at a novel "liquid-liquid" critical point in a region of low
temperature () and high pressure (). Here we analyze a common model of water, the ST2 model, and find
that the entire system flips between liquid states of high and low density.
Further, we find that in the critical region crystallites melt on a time scale
of nanoseconds. We perform a finite-size scaling analysis that accurately
locates both the liquid-liquid coexistence line and its associated
liquid-liquid critical point.Comment: 22 pages, 5 figure
Entropy-driven liquid-liquid separation in supercooled water
Twenty years ago Poole et al. (Nature 360, 324, 1992) suggested that the
anomalous properties of supercooled water may be caused by a critical point
that terminates a line of liquid-liquid separation of lower-density and
higher-density water. Here we present an explicit thermodynamic model based on
this hypothesis, which describes all available experimental data for
supercooled water with better quality and with fewer adjustable parameters than
any other model suggested so far. Liquid water at low temperatures is viewed as
an 'athermal solution' of two molecular structures with different entropies and
densities. Alternatively to popular models for water, in which the
liquid-liquid separation is driven by energy, the phase separation in the
athermal two-state water is driven by entropy upon increasing the pressure,
while the critical temperature is defined by the 'reaction' equilibrium
constant. In particular, the model predicts the location of density maxima at
the locus of a near-constant fraction (about 0.12) of the lower-density
structure.Comment: 7 pages, 6 figures. Version 2 contains an additional supplement with
tables for the mean-field equatio
The Drosophila melanogaster host model
The deleterious and sometimes fatal outcomes of bacterial infectious diseases are the net result of the interactions between the pathogen and the host, and the genetically tractable fruit fly, Drosophila melanogaster, has emerged as a valuable tool for modeling the pathogenāhost interactions of a wide variety of bacteria. These studies have revealed that there is a remarkable conservation of bacterial pathogenesis and host defence mechanisms between higher host organisms and Drosophila. This review presents an in-depth discussion of the Drosophila immune response, the Drosophila killing model, and the use of the model to examine bacterialāhost interactions. The recent introduction of the Drosophila model into the oral microbiology field is discussed, specifically the use of the model to examine Porphyromonas gingivalisāhost interactions, and finally the potential uses of this powerful model system to further elucidate oral bacterial-host interactions are addressed
Principles of low dissipation computing from a stochastic circuit model
We introduce a thermodynamically consistent, minimal stochastic model for complementary logic gates built with field-effect transistors. We characterize the performance of such gates with tools from information theory and study the interplay between accuracy, speed, and dissipation of computations. With a few universal building blocks, such as the not and nand gates, we are able to model arbitrary combinatorial and sequential logic circuits, which are modularized to implement computing tasks. We find generically that high accuracy can be achieved provided sufficient energy consumption and time to perform the computation. However, for low-energy computing, accuracy and speed are coupled in a way that depends on the device architecture and task. Our work bridges the gap between the engineering of low dissipation digital devices and theoretical developments in stochastic thermodynamics, and provides a platform to study design principles for low dissipation digital devices
Recommended from our members
Tunnel-FET Switching Is Governed by Non-Lorentzian Spectral Line Shape
In tunnel field-effect transistors (tFETs), the preferred mechanism for switching occurs by alignment (on) or misalignment (off) of two energy levels or band edges. Unfortunately, energy levels are never perfectly sharp. When a quantum dot interacts with a wire, its energy is broadened. Its actual spectral shape controls the current/voltage response of such transistor switches, from on (aligned) to off (misaligned). The most common model of spectral line shape is the Lorentzian, which falls off as reciprocal energy offset squared. Unfortunately, this is too slow a turnoff, algebraically, to be useful as a transistor switch. Electronic switches generally demand an on/off ratio of at least a million. Steep exponentially falling spectral tails would be needed for rapid off-state switching. This requires a new electronic feature, not previously recognized: narrowband, heavy-effective mass, quantum wire electrical contacts, to the tunneling quantum states. These are a necessity for spectrally sharp switching
- ā¦