Physical chemistry articles within Nature Communications

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  • Article
    | Open Access

    The open circuit voltage, short circuit current and fill factor determine the conversion efficiency of organic solar cells, yet the fill factor is not well understood. Here, Bartesaghi et al. demonstrate the fill-factor dependence on the ratio of the recombination and extraction rates of free charges.

    • Davide Bartesaghi
    • , Irene del Carmen Pérez
    •  & L. Jan Anton Koster

  • Article
    | Open Access

    It is important to understand the mechanisms of thermally induced battery degradation and any safety hazards. Here, the authors use high-speed synchrotron radiation X-ray computed tomography to shed light on the structural and thermal dynamics associated with thermal runaway and failure of commercial Li-ion batteries.

    • Donal P. Finegan
    • , Mario Scheel
    •  & Paul R. Shearing

  • Article
    | Open Access

    Mass spectral analysis is used to map the composition of materials and surfaces in numerous fields. Here, the authors report a mass spectral technique based on extreme ultraviolet laser ablation that allows three-dimensional imaging of chemical composition in addition to giving highly sensitive nanoscale resolution.

    • Ilya Kuznetsov
    • , Jorge Filevich
    •  & Carmen S. Menoni

  • Article
    | Open Access

    The conversion dynamics of nuclear-spin isomers has only been observed for a small number of molecules, generally with rotational symmetry. Here, the authors observe the separation of nuclear-spin isomers of gaseous methanol and show a decreased interconversion at higher pressures.

    • Zhen-Dong Sun
    • , Meihua Ge
    •  & Yujun Zheng

  • Article |

    Thin films of carbon nanotubes are been considered for energy harvesting and optoelectronic devices but their energy transfer pathways are largely unknown. Here, Mehlenbacher et al. use two-dimensional white-light spectroscopy to investigate the ultrafast energy redistribution in carbon nanotube films.

    • Randy D. Mehlenbacher
    • , Thomas J. McDonough
    •  & Martin T. Zanni

  • Article |

    Heat transfer typically occurs by conduction via phonons and radiation via photons, but the distinction between them blurs as surfaces come into contact. Chiloyan et al.study heat transfer between surfaces at sub-nanometre separation and explore the behaviour of phonons as the surfaces approach each other.

    • Vazrik Chiloyan
    • , Jivtesh Garg
    •  & Gang Chen

  • Article |

    The initiation of explosions is thought to result from ‘hot spot’ generation at localized microstructures in energetic material, although experimental evidence has been limited. Here, the authors show controllable hot spot formation in solid composites using an ultrasonic hammer, introducing a new method of study.

    • Sizhu You
    • , Ming-Wei Chen
    •  & Kenneth S. Suslick

  • Article |

    Thermoelectric devices convert waste heat to electrical power but suffer from low efficiency. Roche et al.create a mesoscopic heat engine comprising capacitively coupled hot and cold electrical circuits in which thermal fluctuations in the former are converted to potential fluctuations in the latter

    • B. Roche
    • , P. Roulleau
    •  & D.C. Glattli

  • Article
    | Open Access

    Transition metal fluorides have high theoretical specific capacities as cathodes for lithium ion batteries, but low working potentials and poor energy efficiency limit their practical applications. Here, the authors report a group of ternary metal fluorides, which may overcome these problems.

    • Feng Wang
    • , Sung-Wook Kim
    •  & Jason Graetz

  • Article |

    Interpreting astronomical observations relies on accurate rate coefficients for molecular vibrational transitions caused by collisions with H2. Yang et al. exploit state-of-the-art inelastic quantum dynamic simulations to provide a full-dimensional computation for rovibrational quenching of CO by H2.

    • Benhui Yang
    • , P. Zhang
    •  & R.C. Forrey

  • Article
    | Open Access

    Proton transfer across graphene is associated with large computed energy barriers and is thought to be generally unfavourable. Here, the authors observe aqueous proton transfer through graphene subjected to pH cycling, suggesting that it is due to transfer through rare, naturally occurring atomic defects.

    • Jennifer L. Achtyl
    • , Raymond R. Unocic
    •  & Franz M. Geiger

  • Article
    | Open Access

    Development of efficient and affordable oxygen evolution catalysts is essential for large-scale electrolytic water splitting. Here, the authors report mesoporous nickel–iron composite nanosheets loaded on macroporous nickel foam substrates, and evaluate their electrocatalytic oxygen evolution in basic media.

    • Xunyu Lu
    •  & Chuan Zhao

  • Article
    | Open Access

    The hydrogenation of leuvinic acid to γ-valerolactone is an important step in the conversion of lignocellulose to high value chemicals. Here, the authors report that bimetallic alloys are active and stable catalysts for this reaction, and attribute this to geometric and electronic effects.

    • Wenhao Luo
    • , Meenakshisundaram Sankar
    •  & Bert M. Weckhuysen

  • Article
    | Open Access

    Investigations into non-precious metal catalysts for hydrogen evolution are ongoing. Here, the authors report a hierarchical, nanoporous copper-titanium electrocatalyst, and demonstrate that it catalyses hydrogen production at twice the over-all rate of commercial platinum-based catalysts.

    • Qi Lu
    • , Gregory S. Hutchings
    •  & Jingguang G. Chen

  • Article |

    An often overlooked component of scanning probe microscopy involves information transfer from the tip–surface junction to a macroscopic measurement system. Here, the authors present an information–theory-based approach that relies on capturing the response at a wide-frequency band, allowing a complete and unbiased look at probing interaction.

    • Alexei Belianinov
    • , Sergei V. Kalinin
    •  & Stephen Jesse

  • Article
    | Open Access

    Molecular catalysts can exhibit high activity, but their practical application may be limited by solubility and stability issues. Here, the authors report stable, direct binding of an iridium molecular catalyst to conductive oxide surfaces and demonstrate its activity for electrochemical water oxidation.

    • Stafford W. Sheehan
    • , Julianne M. Thomsen
    •  & Charles A. Schmuttenmaer

  • Article
    | Open Access

    The statistical nature of standard thermodynamics provides an incomplete picture for individual processes at the nanoscale, and new relations have been developed to extend it. Here, the authors show that by quantifying time-asymmetry it is also possible to characterize how quantum coherence is modified in such processes.

    • Matteo Lostaglio
    • , David Jennings
    •  & Terry Rudolph

  • Article |

    It is commonly believed that pressure-induced crystallization in Ce-Al amorphous alloy is caused by Ce 4f orbital delocalization. Here, Wu et al. propose an alternative mechanism, whereby the crystallization is driven by a steric effect of dominant packing of cerium atoms at high pressure.

    • Min Wu
    • , John S. Tse
    •  & J.Z. Jiang

  • Article |

    Breaking chemical bonds with mechanical force can be a useful route to modify chemical species, but studying the process in detail can be challenging. Here, the authors use atomic force microscopy to apply pressure and monitor bond cleavage on chemically modified graphene.

    • Jonathan R. Felts
    • , Andrew J. Oyer
    •  & Paul E. Sheehan

  • Article
    | Open Access

    Computational investigation of heterogeneous catalytic systems is fundamentally important. Here, the authors show that, under reaction conditions, reactant-induced structural changes in ceria-supported gold nanoparticle catalysts lead to the dynamic formation of single-atom catalytic sites at the interface.

    • Yang-Gang Wang
    • , Donghai Mei
    •  & Roger Rousseau

  • Article
    | Open Access

    Endohedral fullerenes are known to stabilize reactive radicals; however, the external magnetic manipulation of these species’ remains challenging. Here, the authors link a nitroxide radical to a paramagnetic fullerene system and are able to alter the spin behaviour of the fullerene via spin–spin interactions.

    • Bo Wu
    • , Taishan Wang
    •  & Chunru Wang

  • Article
    | Open Access

    Photoinduced electron transfer in solvated molecular assemblies occurs on the ultrafast timescale before full electronic and geometric relaxation take place. Here Canton et al.monitor this out-of-equilibrium process in a donor–acceptor bimetallic assembly using an X-ray free-electron laser.

    • Sophie E. Canton
    • , Kasper S. Kjær
    •  & Martin M. Nielsen

  • Article |

    It is challenging to determine thermodynamic quantities for single molecules. Here, the authors access single-molecule thermodynamic information via a microscopic and computational study of a confined molecule, for which the resulting patterns represent a real-space equilibrium probability distribution.

    • Carlos-Andres Palma
    • , Jonas Björk
    •  & Johannes V. Barth

  • Article |

    α-Graphyne, a carbon-expanded version of graphene, is predicted to exhibit high conductivity due to its Dirac cone electronic structure. Here, Li et al.design and synthesize a series of molecular fragments of α-graphyne, on the basis of which single molecular junctions are realized.

    • Zhihai Li
    • , Manuel Smeu
    •  & Eric Borguet

  • Article
    | Open Access

    Lithium metal is an ideal anode material for rechargeable batteries, but lithium dendritic growth and limited Columbic efficiency prevent its applications. Here, the authors report the use of highly concentrated electrolytes composed of ether solvents and the salt lithium bis(fluorosulfonyl)imide to enable high-rate cycling of lithium anode.

    • Jiangfeng Qian
    • , Wesley A. Henderson
    •  & Ji-Guang Zhang

  • Article
    | Open Access

    The long term durability of silicate glasses is of significant importance, not least due to applications in nuclear waste repositories. Here, the authors study glass corrosion and show that its rate drops as a passivating layer forms via a self-healing mechanism.

    • Stéphane Gin
    • , Patrick Jollivet
    •  & Thibault Charpentier

  • Article |

    Hydrodynamic phonon transport occurs when phonons are able to drift over macroscopic distances, leading to the breakdown of Fourier’s law of heat conduction. Here, the authors predict that this regime occurs in suspended graphene at higher temperatures than bulk materials.

    • Sangyeop Lee
    • , David Broido
    •  & Gang Chen

  • Article
    | Open Access

    Surface strain affects the performance of catalysts. Here, the authors present computational evidence that mechanical strain of late transition metals can modify binding energies at stepped surfaces through a mechanical energy contribution yielding chemical trends unique from the established d-band model.

    • M. F. Francis
    •  & W. A. Curtin

  • Article |

    Biological and synthetic systems seek to assemble complex structures, such as protein or DNA assemblies, out of many distinct building blocks. Here, the authors show that the optimal supply of building blocks must account for the composition of undesired structures and not just the desired structure.

    • Arvind Murugan
    • , James Zou
    •  & Michael P. Brenner

  • Article |

    Nitroxyl radicals have many important applications but are generally stabilized through steric bulk on the adjacent carbon centres. Here, the authors design a simple, modular preparation of nitroxyl radicals with α-hydrogens that are stable for extended periods and are catalytically active.

    • Michal Amar
    • , Sukanta Bar
    •  & Alex M. Szpilman

  • Article |

    Molecular core levels are localized around a single atomic site, but for indistinguishable atoms, photoionised core-holes can either be seen as localized or delocalized. Using a prototypical symmetric system, CS2, Guillemin et al. show that these states can be disentangled by fragmentation dynamics.

    • R. Guillemin
    • , P. Decleva
    •  & M. Simon

  • Article |

    The SN2 reaction is a stereospecific process, normally occurring via back-side inversion or front-side retention. Here, the authors report a global potential energy surface for the reaction between fluoride and CH3Cl and identify an additional double inversion mechanism.

    • István Szabó
    •  & Gábor Czakó

  • Article |

    Photochromic Förster resonance energy transfer endows nanosensors with photoswitchable fluorescence properties. Diaz et al. present a system with two photostationary end states, one of which exhibits constant quenching of the quantum dot donor independent of its mean distance to the photochromic acceptors.

    • Sebastián A. Díaz
    • , Florencia Gillanders
    •  & Thomas M. Jovin

  • Article
    | Open Access

    Although phase transitions are fundamental for understanding aerosol particles, current models are insufficient to explain observations at the nanoscale. Here, the authors present a method for investigating droplets, suggesting particle size is a key determinant in the phase diagram of nanoparticles.

    • Yafang Cheng
    • , Hang Su
    •  & Ulrich Pöschl

  • Article
    | Open Access

    Complexes that form between oppositely charged polyelectrolytes may be solid or liquid. Here, Perry et al.show that chirality in polypeptides can determine the state of those complexes based on a propensity for hydrogen-bond formation.

    • Sarah L. Perry
    • , Lorraine Leon
    •  & Matthew Tirrell

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