Statistical mechanics articles from across Nature Portfolio

Contact electrification is a widely observed phenomenon in nature and in materials. Here, the authors use molecular dynamics simulations to show the importance of thermodynamic driving forces in contact electrification in insulating materials.

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.

Protein binding plays an important role in the function and design of protein complexes, however, the relationships among protein sequences, structures, and interactions shaped by evolution remain underexplored. Here, the authors use computational simulations to study the binding specificity of a two-component system under protein sequence evolution and reveal that the binding specificity is modulated by both direct intermolecular interactions and long-range epistasis across the binding complex.

Metal nanoparticles are effective catalysts with properties very different from their bulk species, but insight into atom dynamics within nanoparticles is non-trivial to attain. Here, a data-driven approach elucidates the physical mechanisms underlying the temperature-dependent properties of gold nanoparticles.

The molecular modelling of water has been a long sought-after goal in computational sciences for more than 50 years. Here, the authors show that the data-driven many-body MB-pol potential can provide a realistic representation of the phase diagram of water.

Experimental data of the transition of a supercooled liquid into glass is compatible with both dynamic and thermodynamic theories. Here the authors use experiments and MD simulations at very low temperatures to show that both theories are connected.

The signature of the self-interactions that a colloid in solution undergoes has been observed. The observation has implications for single-particle studies of soft matter and biological systems. See Letter p.85

The combination of NMR spectroscopy and statistical mechanics represents a powerful approach to characterize the behavior of macromolecules. Two recent studies demonstrate that the application of this strategy to analyze chemical shift measurements can reveal complex mechanisms of protein regulation.