Search results for " thermodynamic"
showing 10 items of 317 documents
Reinforcement learning approach to nonequilibrium quantum thermodynamics
2021
We use a reinforcement learning approach to reduce entropy production in a closed quantum system brought out of equilibrium. Our strategy makes use of an external control Hamiltonian and a policy gradient technique. Our approach bears no dependence on the quantitative tool chosen to characterize the degree of thermodynamic irreversibility induced by the dynamical process being considered, require little knowledge of the dynamics itself and does not need the tracking of the quantum state of the system during the evolution, thus embodying an experimentally non-demanding approach to the control of non-equilibrium quantum thermodynamics. We successfully apply our methods to the case of single- …
Towards highly accurate ab initio thermochemistry of larger systems: benzene.
2011
The high accuracy extrapolated ab initio thermochemistry (HEAT) protocol is applied to compute the total atomization energy (TAE) and the heat of formation of benzene. Large-scale coupled-cluster calculations with more than 1500 basis functions and 42 correlated electrons as well as zero-point energies based on full cubic and (semi)diagonal quartic force fields obtained with the coupled-cluster singles and doubles with perturbative treatment of the triples method and atomic natural orbital (ANO) triple- and quadruple-zeta basis sets are presented. The performance of modifications to the HEAT scheme and the scaling properties of its contributions with respect to the system size are investiga…
A validity and reliability study of Conditional Entropy Measures of Pulse Rate Variability
2019
In this work, we present the feasibility to use a simpler methodological approach for the assessment of the short-term complexity of Heart Rate Variability (HRV). Specifically, we propose to exploit Pulse Rate Variability (PRV) recorded through photoplethysmography in place of HRV measured from the ECG, and to compute complexity via a linear Gaussian approximation in place of the standard model-free methods (e.g., nearest neighbor entropy estimates) usually applied to HRV. Linear PRV-based and model-free HRV-based complexity measures were compared via statistical tests, correlation analysis and Bland-Altman plots, demonstrating an overall good agreement. These results support the applicabil…
Inferring causation from time series in earth system sciences
2019
The heart of the scientific enterprise is a rational effort to understand the causes behind the phenomena we observe. In large-scale complex dynamical systems such as the Earth system, real experiments are rarely feasible. However, a rapidly increasing amount of observational and simulated data opens up the use of novel data-driven causal methods beyond the commonly adopted correlation techniques. Here, we give an overview of causal inference frameworks and identify promising generic application cases common in Earth system sciences and beyond. We discuss challenges and initiate the benchmark platform causeme.net to close the gap between method users and developers.
Model-based design of RNA hybridization networks implemented in living cells
2017
[EN] Synthetic gene circuits allow the behavior of living cells to be reprogrammed, and non-coding small RNAs (sRNAs) are increasingly being used as programmable regulators of gene expression. However, sRNAs (natural or synthetic) are generally used to regulate single target genes, while complex dynamic behaviors would require networks of sRNAs regulating each other. Here, we report a strategy for implementing such networks that exploits hybridization reactions carried out exclusively by multifaceted sRNAs that are both targets of and triggers for other sRNAs. These networks are ultimately coupled to the control of gene expression. We relied on a thermo-dynamic model of the different stable…
Casimir-Lifshitz force out of thermal equilibrium between dielectric gratings
2014
We calculate the Casimir-Lifshitz pressure in a system consisting of two different 1D dielectric lamellar gratings having two different temperatures and immersed in an environment having a third temperature. The calculation of the pressure is based on the knowledge of the scattering operators, deduced using the Fourier Modal Method. The behavior of the pressure is characterized in detail as a function of the three temperatures of the system as well as the geometrical parameters of the two gratings. We show that the interplay between non-equilibrium effects and geometrical periodicity offers a rich scenario for the manipulation of the force. In particular, we find regimes where the force can…
Calculation of the chemical potential and the activity coefficient of two layers of CO2 adsorbed on a graphite surface.
2014
We study the adsorption of carbon dioxide at a graphite surface using the new Small System Method, and find that for the temperature range between 300 K and 550 K most relevant for CO2 separation; adsorption takes place in two distinct thermodynamic layers defined according to Gibbs. We calculate the chemical potential and the activity coefficient of both layers directly from the simulations. Based on thermodynamic relations, the entropy and enthalpy of the CO2 adsorbed layers are also obtained. Their values indicate that there is a trade-off between entropy and enthalpy when a molecule chooses for one of the two layers. The first layer is a densely packed monolayer of relatively constant e…
Thermodynamic Characterization Of Two Layers Of CO2 On A Graphite Surface
2014
We find by examination of density profiles that carbon dioxide adsorbs on graphite in two distinct layers. We report the activity coefficient, entropy and enthalpy for CO2 in each layer using a convenient computational method, the Small System Method, thereby extending this method to surfaces. This opens up the possibility to study thermodynamic properties for a wide range of surface phenomena. © 2014 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/3.0/).
Instantaneous transfer entropy for the study of cardio-respiratory dynamics
2015
Measures of transfer entropy have been proposed to quantify the directional coupling and strength between two complex physiological variables. Particular attention has been given to nonlinear interactions within cardiovascular and respiratory dynamics as influenced by the autonomic nervous system. However, standard transfer entropy estimates have shown major limitations in dealing with issues concerning stochastic system modeling, limited observations in time, and the assumption of stationarity of the considered physiological variables. Moreover, standard estimates are unable to track time-varying changes in nonlinear coupling with high resolution in time. Here, we propose a novel definitio…
Quantifying Net Synergy/Redundancy of Spontaneous Variability Regulation via Predictability and Transfer Entropy Decomposition Frameworks.
2017
Objective: Indexes assessing the balance between redundancy and synergy were hypothesized to be helpful in characterizing cardiovascular control from spontaneous beat-to-beat variations of heart period (HP), systolic arterial pressure (SAP), and respiration (R). Methods: Net redundancy/synergy indexes were derived according to predictability and transfer entropy decomposition strategies via a multivariate linear regression approach. Indexes were tested in two protocols inducing modifications of the cardiovascular regulation via baroreflex loading/unloading (i.e., head-down tilt at −25° and graded head-up tilt at 15°, 30°, 45°, 60°, 75°, and 90°, respectively). The net redundancy/synergy of …