Thermodynamics articles within Nature Communications

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  • Article
    | Open Access

    The subtle connections between water’s supercooled liquid and glassy states are difficult to characterize. Gartner et al. suggest with MD simulations that the long-range structure of glassy water may reflect signatures of water’s debated second critical point in the supercooled liquid.

    • Thomas E. Gartner III
    • , Salvatore Torquato
    •  & Pablo G. Debenedetti

  • Article
    | Open Access

    Water’s phase diagram exhibits several hydrogen-disordered phases which become ordered upon cooling, but the behavior of ice VI is still debated. The authors, using high-pressure neutron diffraction, identify structural distortions that transform ice VI into ice XIX, here identified as a hydrogen disordered phase.

    • Christoph G. Salzmann
    • , John S. Loveday
    •  & Craig L. Bull

  • Article
    | Open Access

    Predictive computational approaches are fundamental to accelerating solid-state inorganic synthesis. This work demonstrates a computational tractable approach constructed from available thermochemistry data and based on a graph-based network model for predicting solid-state inorganic reaction pathways.

    • Matthew J. McDermott
    • , Shyam S. Dwaraknath
    •  & Kristin A. Persson

  • Article
    | Open Access

    Furanose species have a key role in the chemistry of life despite their instability over pyranose ones. The authors, through NMR characterization of the anomeric ratios at equilibrium and a non-equilibrium theoretical treatment, show that a steady temperature gradient, at temperatures relevant to the early Earth, favors furanose over pyranose isomers.

    • Avinash Vicholous Dass
    • , Thomas Georgelin
    •  & Francesco Piazza

  • Article
    | Open Access

    The structure of water around Brønsted acid sites in zeolites is shown to influence their catalytic activity. Here the authors shed light on confinement effects in different pores zeolites/water interfaces acidic strength by means of ab-initio molecular dynamics and enhanced sampling metadynamics techniques.

    • Emanuele Grifoni
    • , GiovanniMaria Piccini
    •  & Michele Parrinello

  • Article
    | Open Access

    Designing reliable nanoscale quantum-heat engines achieving high efficiency, high power and high stability is of fundamental and practical interest. Here, the authors report the realization of such a quantum machine using individual neutral Cs atoms in an atomic Rb bath, in which quantized heat exchange via inelastic spin-exchange collisions is controlled at the level of single quanta.

    • Quentin Bouton
    • , Jens Nettersheim
    •  & Artur Widera

  • Article
    | Open Access

    The Gibbs paradox stems from the entropy change upon mixing two gases. Here, by considering bosonic and fermionic statistics, the authors show that an observer unable to distinguish the particles’ spins assigns a greater entropy increase to the mixing process than is possible in classical physics.

    • Benjamin Yadin
    • , Benjamin Morris
    •  & Gerardo Adesso

  • Article
    | Open Access

    Structure-forming systems, such as chemical reaction networks, are usually described with the grand-canonical ensemble, but this may be inaccurate for small-sized systems. Here, the authors propose a canonical ensemble approach for closed structure-forming systems, showing its application to physical problems including the self-assembly of soft matter.

    • Jan Korbel
    • , Simon David Lindner
    •  & Stefan Thurner

  • Article
    | Open Access

    Gas bubbles forming on the surface of an electrode, a phenomenon common to several industrial electrolytic processes, are usually perceived as inert, passivating entities. Here, the authors show that that this general assumption does not hold for gas bubbles masking anodes operating in water.

    • Yan B. Vogel
    • , Cameron W. Evans
    •  & Simone Ciampi

  • Article
    | Open Access

    Heat flux is well understood on macroscopic scales, however when the system size is reduced, novel phenomena are induced by fluctuations. Here, the authors demonstrate phonon heat transport between two nanomechanical resonators coupled by cavity enhanced interactions exhibiting an oscillating heat flux.

    • Cheng Yang
    • , Xinrui Wei
    •  & Haibin Wu

  • Article
    | Open Access

    The entanglement in non-critical ground states is conjectured to obey the area law, which is believed to arise from the short-range nature of interactions. Here the authors prove that the entanglement area law rigorously holds in one-dimensional systems even in the presence of long-range interactions.

    • Tomotaka Kuwahara
    •  & Keiji Saito

  • Article
    | Open Access

    Quantum heat transport may be realized in superconducting circuits which has to rely on magnetic flux as a sole control parameter. Here, the authors report electric field tuning of photonic thermal conductance and observe heat flow oscillations in a magnetic field-free superconducting circuit.

    • Olivier Maillet
    • , Diego Subero
    •  & Jukka P. Pekola

  • Article
    | Open Access

    F1Fo ATP synthase consists of two coupled rotary molecular motors: the soluble ATPase F1 and the transmembrane Fo. Here, the authors present cryo-EM structures of E. coli ATP synthase in four discrete rotational sub-states at 3.1-3.4 Å resolution and observe a rotary sub-step of the Fo motor cring that reveals the mechanism of elastic coupling between the two rotary motors, which is essential for effective ATP synthesis.

    • Meghna Sobti
    • , James L. Walshe
    •  & Alastair G. Stewart

  • Article
    | Open Access

    Predicting thermal transport in low-thermal-conductivity (κL) materials is challenging. Here, the authors propose a dual-phonon theory, where normal phonons are treated using the Boltzmann thermal equation and diffuson-like phonons are treated within diffusion theory, yielding robust predictions of κL.

    • Yixiu Luo
    • , Xiaolong Yang
    •  & Xiulin Ruan

  • Article
    | Open Access

    Bond dissociation enthalpies are key quantities in determining chemical reactivity, their computations with quantum mechanical methods being highly demanding. Here the authors develop a machine learning approach to calculate accurate dissociation enthalpies for organic molecules with sub-second computational cost.

    • Peter C. St. John
    • , Yanfei Guan
    •  & Robert S. Paton

  • Article
    | Open Access

    The second law of thermodynamics cannot be straightforwardly applied to systems with non-Markovian feedback control, and previous extensions to cover that regime have not been tested experimentally. Here, the authors bridge this gap using an optically levitated microsphere in a feedback-cooling system.

    • Maxime Debiossac
    • , David Grass
    •  & Nikolai Kiesel

  • Article
    | Open Access

    Native mass spectrometry allows monitoring the folding and interactions of multiple coexisting species but its temporal resolution is traditionally limited. Here, the authors develop a temperature-jump electrospray source for mass spectrometry that enables fast kinetics experiments at different temperatures.

    • Adrien Marchand
    • , Martin F. Czar
    •  & Renato Zenobi

  • Article
    | Open Access

    To carry out their function, transcription factors must efficiently recognize specific DNA sequence targets, a complex problem in the context of eukaryotic chromatin. Here the authors use single-molecule biophysical experiments, statistical mechanical theory and bioinformatics analyses to conclude that interactions with non-target sequences near promoters serve to increase overall affinity and targeting efficiency.

    • Milagros Castellanos
    • , Nivin Mothi
    •  & Victor Muñoz

  • Article
    | Open Access

    Quantum calorimeters can provide time-resolved measurement of single photons by converting them to detectable temperature changes. Here the authors demonstrate a calorimeter that reaches the lower bound of temperature resolution, determined by the coupling to its heat bath and associated fluctuations.

    • Bayan Karimi
    • , Fredrik Brange
    •  & Jukka P. Pekola

  • Article
    | Open Access

    Torsional stress is generated during DNA replication and transcription, however, the propagation of twist in condensed chromatin is poorly understood. Here the authors measure how force and torque impact chromatin fibers and find that the fibers fold into a left-handed superhelix that can be stabilized by positive torsion, suggesting that chromatin fibers stabilize nucleosomes under torsional stress.

    • Artur Kaczmarczyk
    • , He Meng
    •  & Nynke H. Dekker

  • Article
    | Open Access

    Soft porous crystals hold big promise as functional nanoporous materials due to their stimuli responsive flexibility. Here, molecular dynamics simulations reveal a new type of spatial disorder in mesoscale crystals that helps to understand the size-dependency of their phase transition behavior.

    • Sven M. J. Rogge
    • , Michel Waroquier
    •  & Veronique Van Speybroeck

  • Article
    | Open Access

    Programmed ribosomal frameshifting (PRF) is an alternative translation strategy that causes controlled slippage of the ribosome along the mRNA, changing the sequence of the synthesized protein. Here the authors provide a thermodynamic framework that explains how mRNA sequence determines the efficiency of frameshifting.

    • Lars V. Bock
    • , Neva Caliskan
    •  & Helmut Grubmüller

  • Article
    | Open Access

    Open chemical systems operate out of equilibrium, providing more opportunities than closed systems, but a theoretical framework to describe their performance is lacking. Here, the authors assess the efficiency of two classes of dissipative processes with a method applicable to any open chemical reaction network.

    • Emanuele Penocchio
    • , Riccardo Rao
    •  & Massimiliano Esposito

  • Article
    | Open Access

    Polycyclic aromatic hydrocarbons (PAHs) represent key molecular building blocks in extraterrestrial environments but the understanding of their formation and growth in this environment has remained elusive. Here the authors reveal how naphthalene can be efficiently formed via rapid radical–radical reactions.

    • Long Zhao
    • , Ralf. I. Kaiser
    •  & Stanislaw F. Wnuk

  • Article
    | Open Access

    Non-equilibrium systems with hidden states are relevant for biological systems such as molecular motors. Here the authors introduce a method for quantifying irreversibility in such a system by exploiting the fluctuations in the waiting times of time series data.

    • Ignacio A. Martínez
    • , Gili Bisker
    •  & Juan M. R. Parrondo

  • Article
    | Open Access

    Correlations in quantum thermodynamics are usually regarded as a useful but expensive resource. Here, the authors prove that the work cost of generating multiple copies of a state is lower if the copies are correlated, pointing out at the irreversibility of the process in the single-shot regime.

    • Facundo Sapienza
    • , Federico Cerisola
    •  & Augusto J. Roncaglia

  • Article
    | Open Access

    Studying quantum heat machines would extend our fundamental understanding of thermodynamics. Here, the authors report on absorption refrigeration within three normal modes of motion of a three-ion chain, studying performances using either thermal or squeezed states, also in the single-shot regime.

    • Gleb Maslennikov
    • , Shiqian Ding
    •  & Dzmitry Matsukevich

  • Article
    | Open Access

    Fluids may avoid crystallization via an underlying mechanism that remains hotly debated. Teich et al. show that hard polyhedral particles form glass because of the competition of local structural motifs, each of which is prevalent in crystals self-assembled from particles of closely related shapes.

    • Erin G. Teich
    • , Greg van Anders
    •  & Sharon C. Glotzer

  • Article
    | Open Access

    Similarly to entropy, majorization allows to quantify deviation from uniformity in a wide range of fields. In this paper, the authors use its generalization to the quantum realm to derive a complete set of necessary and sufficient conditions for thermal transformations of quantum states.

    • Gilad Gour
    • , David Jennings
    •  & Iman Marvian

  • Article
    | Open Access

    Molecular aggregation is a widespread and important process in physiological metabolism, but details regarding conformational changes during the process are hard to probe. Here, the authors use circular dichroism to monitor in-situ the conformational changes occurring during molecular aggregation.

    • Haoke Zhang
    • , Xiaoyan Zheng
    •  & Ben Zhong Tang

  • Article
    | Open Access

    It has been conjectured that gravity may emerge from an entropic force arising on a holographic screen due to its purportedly intrinsic thermodynamic properties. Here, the authors test this conjecture by demonstrating that this key assumption of entropic force is inconsistent with general relativity.

    • Zhi-Wei Wang
    •  & Samuel L. Braunstein

  • Article
    | Open Access

    Mixed ionic–electronic conductors are limited by material decomposition. Here the authors reveal the mechanism for atom migration and deposition in Cu2–δ(S,Se) materials based on a critical chemical potential difference and propose electronically conducting, ion-blocking interfaces to enhance stability.

    • Pengfei Qiu
    • , Matthias T. Agne
    •  & G. Jeffrey Snyder

  • Article
    | Open Access

    The energy-temperature uncertainty relation bounds the precision of simultaneously estimating energy and temperature of a system in equilibrium. In this article, the authors provide a generalised version which is valid for both classical and quantum systems, and at arbitrary coupling to the environment.

    • H. J. D. Miller
    •  & J. Anders

  • Article
    | Open Access

    Competing interactions in frustrated magnets give rise to complex emergent phenomena, which challenge a full microscopic understanding but invite comparison to other systems. Bovo et al. find an analogy to classical gases and identify special temperatures that reveal fine details of the microscopic Hamiltonian.

    • L. Bovo
    • , M. Twengström
    •  & P. Henelius

  • Article
    | Open Access

    Electrocaloric materials can be electrically driven to pump heat and hold promise for use in efficient solid-state refrigeration. Here, the authors demonstrate an approach to recycle recoverable energy from electrocaloric cycles, offering a method to enhance performance in electrocaloric refrigeration systems.

    • E. Defay
    • , R. Faye
    •  & N. D. Mathur

  • Article
    | Open Access

    The motion of microparticles suspended in liquids is assumed to be dominated by viscous forces. Here, Berner et al. challenge this consensus by observing underdamped particle oscillations in a viscoelastic fluid and attributing it to the non-equilibrium fluctuations of liquid excited by particles.

    • Johannes Berner
    • , Boris Müller
    •  & Clemens Bechinger

  • Article
    | Open Access

    Granular gases—dilute systems composed of dissipatively colliding particles—exhibit anomalous dynamics and numerous surprising phenomena. Here, Brilliantov et al. show that the aggregation mechanism can induce increase of the gas temperature despite the fact that the total kinetic energy decreases.

    • Nikolai V. Brilliantov
    • , Arno Formella
    •  & Thorsten Pöschel

  • Article
    | Open Access

    The existence of interfaces, separating distinct relaxing regions, has been predicted in glass  theory, but a direct proof remains challenging due to the amorphous nature of glasses. Ganapathi et al. identify and measure the surface tension of these interfaces in bulk supercooled colloidal liquids.

    • Divya Ganapathi
    • , K. Hima Nagamanasa
    •  & Rajesh Ganapathy

  • Article
    | Open Access

    Intermolecular interactions have a crucial role in the adsorption of molecules on a surface, however their role in promoting phase transitions is less well known. Here, the authors report an abnormal phase transition between a high-density liquid crystal and low-density solid in the case of carbon monoxide on Cu(111), driven by intermolecular interactions and entropy.

    • Wenbin Li
    • , Longjuan Kong
    •  & Lan Chen

  • Article
    | Open Access

    Knowledge of the thermodynamic potential is crucial to characterize the macroscopic state of soft porous crystals. Here, the authors present a generalized thermodynamic approach to construct the Helmholtz free energy and identify the conditions under which a material becomes flexible.

    • L. Vanduyfhuys
    • , S. M. J. Rogge
    •  & V. Van Speybroeck

  • Article
    | Open Access

    An understanding of the dynamics of drug binding and unbinding processes is important for drug discovery. Here, the authors give insights into the binding mechanism of small drug-like molecules to human Hsp90 by combining thermodynamics and kinetics studies as well as molecular dynamics simulations.

    • M. Amaral
    • , D. B. Kokh
    •  & M. Frech

  • Article
    | Open Access

    In presence of inter-system correlations, violations of the laws of thermodynamics become possible. Here, the authors develop a formalism redefining heat, work and thermodynamic laws in terms of quantum conditional entropy, which consistently generalize thermodynamics in correlated scenarios.

    • Manabendra N. Bera
    • , Arnau Riera
    •  & Andreas Winter

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