Statistical mechanics articles within Nature Communications

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  • Article
    | Open Access

    Strong light-matter interactions in optical microcavities can be used to control molecular kinetic and thermodynamic phenomena. Here, the authors introduce a theory that describes the nonperturbative effects of infrared microcavities on chemical equilibria.

    • Kaihong Sun
    •  & Raphael F. Ribeiro

  • Article
    | Open Access

    Adding prior experimentally or theoretically obtained knowledge to the training of recurrent neural networks may be challenging due to their feedback nature with arbitrarily long memories. The authors propose a path sampling approach that allows to include generic thermodynamic or kinetic constraints for learning of time series relevant to molecular dynamics and quantum systems.

    • Sun-Ting Tsai
    • , Eric Fields
    •  & Pratyush Tiwary

  • Article
    | Open Access

    Here the authors propose a crystal thermodynamics framework describing the tensor stress induced phase transformations in solids based on nonlinear elasticity and first principles calculations. The proposed approach enables balanced design of high-strength, high-ductility materials.

    • A. S. L. Subrahmanyam Pattamatta
    •  & David J. Srolovitz

  • Article
    | Open Access

    The reactive uptake of N2O5 to aqueous aerosol is a major loss channel for nitrogen oxides in the troposphere. Here authors report a theoretical investigation on the N2O5 uptake into aqueous aerosol and determine the hydrolysis rates by numerically solving a molecularly detailed reaction–diffusion equation.

    • Vinícius Wilian D. Cruzeiro
    • , Mirza Galib
    •  & Andreas W. Götz

  • Article
    | Open Access

    Complex interatomic interactions and diverse structures make computing the phase diagram of water very challenging. Here, a combination of machine learning and advanced free-energy methods at three levels of hybrid DFT enables the prediction of the phase diagram in close agreement with experiment.

    • Aleks Reinhardt
    •  & Bingqing Cheng

  • Article
    | Open Access

    Tripartite-motif containing (TRIM) proteins modulate cellular responses to viral infection. Here the authors use molecular dynamics simulations to demonstrate that TRIM5α uses a two-dimensional lattice hopping mechanism to aggregate on the HIV capsid surface and initiate lattice growth.

    • Alvin Yu
    • , Katarzyna A. Skorupka
    •  & Gregory A. Voth

  • Article
    | Open Access

    The properties of water under confinement are significantly altered with respect to the bulk phase. Here the authors use infrared spectroscopy and many-body molecular dynamics simulations to show the structure and dynamics of confined water as a function of relative humidity within a metal-organic framework.

    • Adam J. Rieth
    • , Kelly M. Hunter
    •  & Francesco Paesani

  • Article
    | Open Access

    A unified framework to understand gene expression noise is still lacking. Here the authors derive a universal theorem relating the biological noise with dynamics of birth and death processes and present a model of transcription dynamics, allowing analytical prediction of the dependence of mRNA noise on mRNA lifetime variability.

    • Seong Jun Park
    • , Sanggeun Song
    •  & Jaeyoung Sung

  • Article
    | Open Access

    The suppression of crystallization due to the appearance of structures with fivefold symmetry is widely adopted, but its kinetic and thermodynamic origin remains elusive. Taffs et al.show that fivefold symmetry substantially slows down the nucleation rate but not the crystal growth rate as expected.

    • Jade Taffs
    •  & C. Patrick Royall

  • Article |

    The assembly of microscopic particles into macroscopic structures may allow the fabrication of complex materials, but general strategies to provide a wide variety of structures are lacking. Khalilet al. develop a colloidal assembly system, which can be tuned to provide over 20 different pre-programmed structures.

    • Karim S. Khalil
    • , Amanda Sagastegui
    •  & Benjamin B. Yellen

  • Article |

    Melting-related phenomena are of fundamental and applied interest, but the melting theory is poorly understood. Levitas and Samani develop an advanced phase-field theory of melting coupled to mechanics that resolves existing contradictions and reveals the features of melting phenomena.

    • Valery I Levitas
    •  & Kamran Samani

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