Related papers: ATP Synthase: A Moonlighting Enzyme with Unprecede…
We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model…
A new electronic structure principle, viz. the minimum magnetizability principle (MMP) has been proposed and also has been verified through ab initio calculations, to extend the domain of applicability of the conceptual density functional…
Sintering refers to particle coalescence by heat, which has been known as a thermal phenomenon involving all aspects of natural science for centuries. It is particularly important in heterogeneous catalysis because normally sintering…
Cytoskeletal filaments are capable of self-assembly in the absence of externally supplied chemical energy, but the rapid turnover rates essential for their biological function require a constant flux of ATP or GTP hydrolysis. The same is…
We describe a novel mechanism for the synthesis of a stable high-entropy alloy powder from an otherwise immiscible Mg-Ti rich metallic mixture by employing high-energy mechanical milling. The presented methodology expedites the synthesis of…
Stochastic thermodynamics of chemical reaction systems has recently gained much attention. In the present paper, we consider such an issue for a system with both oscillatory and excitable dynamics, using catalytic oxidation of carbon…
Van der Waals In$_2$Se$_3$ has garnered significant attention due to its unique properties and wide applications associated with its rich polymorphs and polymorphic phase transitions. Despite extensive studies, the vast complex polymorphic…
In this work we study, at the single molecular level, the thermodynamic and dynamic characteristics of an enzymatic reaction comprising a rate limiting step. We investigate how the stability of the enzyme-state stationary probability…
The plasma sheath sets a stage for a strongly nonlinear coupling of the thermal, kinetic, and electric energies of plasma in a non-equilibrium, open environment. The pressure, velocity, and electrostatic potential profiles depend strongly…
Photosystem II (PSII) can achieve near-unity quantum efficiency of light harvesting in ideal conditions and can dissipate excess light energy as heat to prevent formation of reactive oxygen species under light stress. Understanding how this…
A new magnetic field generation mechanism in electrostatic shocks is found, which can produce fields with magnetic energy density as high as 0.01 of the kinetic energy density of the flows on time scales $ \tilde \, 10^4 \,…
We use a recently-developed machine-learned Moment Tensor Potential (MTP) trained on data generated with the density functional theory (DFT) and tailored to amorphous silicon coupled with the Activation-Relaxation Technique nouveau (ARTn)…
Configurational entropy is an important factor in the free energy change of many macromolecular recognition and binding processes, and has been intensively studied. Despite great progresses that have been made, the global sampling remains…
In this paper we report, clarify and broaden various recent efforts to complement the chemistry-centered models of force generation in muscles by mechanics-centered models. The physical mechanisms of interest can be grouped into two…
The energetics of the stochastic process has shown the balance of energy on the mesoscopic level. The heat and the energy defined there are, however, generally different from their macroscopic counterpart. We show that this discrepancy can…
We develop a thermodynamic framework that couples mass dynamics, described by the Newton- Gibbs-van der Waals formalism, with electromagnetic fields beyond the scope of classical Maxwell theory. Classical Newtonian mechanics does not…
High-entropy alloys (HEAs) exhibit exceptional properties arising from a combination of thermodynamic, kinetic and structural factors and have found applications in numerous fields such as aerospace, energy, chemical industries, hydrogen…
We study the reduction in total entropy, and associated conversion of environmental heat into work, arising from the coupling and decoupling of two systems followed by processing determined by suitable mutual feedback. The scheme is based…
DNA polymerase (DNAP) is a dual-purpose enzyme that plays two opposite roles in two different situations during DNA replication. It plays its normal role as a {\it polymerase} catalyzing the elongation of a new DNA molecule by adding a…
The common saying, that information is power, takes a rigorous form in stochastic thermodynamics, where a quantitative equivalence between the two helps explain the paradox of Maxwell's demon in its ability to reduce entropy. In the present…