Stochastic thermodynamics of nanomachines
Image has taken from Shutterstock
A song on molecular machines can be found here!
Artificial and synthetic nanoscale machines are engineered systems designed to mimic biological functionality by performing controlled tasks at the nanometer scale, often operating far from thermal equilibrium. These systems process information obtained from the environment and use it to perform tasks. We aim to study their thermodynamic properties using stochastic and information thermodynamics. This theoretical framework is particularly motivated by its ability to model simple decision-making and environmental sensing, as observed in biological systems. Such models therefore serve as ideal platforms for exploring how information processing, energy dissipation, and function are intertwined in active systems. The key challenges in these systems include their active nature, partial observability, and unknown dynamics.
The term coarse-graining is commonly used to accelerate calculations by reducing computational cost in molecular dynamics simulations. However, in our case, coarse-graining arises from the finite spatiotemporal resolution of the experimental setup, as well as from unobserved states or transitions between states. As a result, one may or may not recover the full dissipation information from such coarse-grained descriptions. Therefore, we seek a thermodynamically consistent coarse-graining method that can accurately reproduce the full dissipation even when only coarse-grained observations are available, making it directly relevant for practical applications.
Method development: Identification and Quantification of irreversibility
Systems away from thermal equilibrium are inherently irreversible. Various measures and methods for identifying irreversibility have been proposed in the literature. A recent review articleon this topic from our group can be found here. We are interested in developing methods to identify and quantify irreversibility in partially observed systems.
We study how diffusion governs single-molecule dynamics by quantifying transport properties such as diffusion coefficients, anomalous diffusion exponents, and trajectory-level fluctuations under realistic experimental noise. Beyond kinematics, we analyze nonequilibrium thermodynamic observables including dynamical activity, entropy production, and time-integrated currents to characterize dissipation and precision in diffusion-influenced reaction networks. Using mathematical models of ligand-receptor binding, we examine how diffusion-limited connectivity alters reaction pathways, steady-state occupancies, bounds on precision, and binding time statistics. We further investigate how competition, timescale separation, and spatial constraints modify additive functionals and reaction statistics. Together, these properties link measurable single-molecule trajectories to underlying physical mechanisms governing reaction kinetics, and binding statistics.