Related papers: Geometry and flexibility of optimal catalysts in a…
Conformational changes are observed in many enzymes, but their role in catalysis is highly controversial. Here we present a theoretical model that illustrates how rigid catalysts can be fundamentally limited and how a conformational change…
Catalysis, the acceleration of chemical reactions by molecules that are not consumed in the process, is essential to living organisms but currently absent in physical systems that aspire to emulate biological functionalities with artificial…
Autocatalytic chemical networks play a predominant role in a large number of natural systems such as in metabolic pathways and in ecological networks. Despite recent efforts, the precise impact of thermodynamic constraints on these networks…
The thermodynamics and dynamics of supercooled liquids correlate with their elasticity. In particular for covalent networks, the jump of specific heat is small and the liquid is {\it strong} near the threshold valence where the network…
At stationary environmental conditions, a catalyst's reaction rates may be restricted by thermodynamic laws, and certain performances can never be achieved (e.g., catalysts can not change the free energy difference between reactants and…
Catalysts speed up chemical reactions with no energy input and without being transformed in the process, therefore leaving equilibrium constants unchanged. Some catalysts, however, are much more efficient at accelerating one direction of a…
Understanding the fundamental limits of state convertibility is crucial for establishing the boundaries of quantum information processing and thermodynamic efficiency. While auxiliary systems, catalysts, can facilitate otherwise impossible…
We investigate the formation and transport of gas bubbles across a model porous catalyst/electrode using lattice Boltzmann simulations. This approach enables us to systematically examine the influence of a wide range of morphologies, flow…
We analyse the mechanism of enzyme-substrate catalysis from the perspective of minimizing the load on the enzymes through sequestration, whilst maintaining at least a minimum reaction flux. In particular, we ask: which binding free energies…
This paper develops some basic principles to study autocatalytic networks and exploit their structural properties in order to characterize their inherent fundamental limits and tradeoffs. In a dynamical system with autocatalytic structure,…
Quantum thermodynamics is a research field that aims at fleshing out the ultimate limits of thermodynamic processes in the deep quantum regime. A complete picture of quantum thermodynamics allows for catalysts, i.e., systems facilitating…
Unravelling the origins of single-atom catalyst reactivity is a central challenge in heterogeneous catalysis research. A key question is whether the activity arises solely from atomic isolation or from distinct structural and electronic…
Understanding crystal growth over arbitrary curved surfaces with arbitrary boundaries is a formidable challenge, stemming from the complexity of formulating non-linear elasticity using geometric invariant quantities. Solutions are generally…
To develop and investigate detailed mathematical models of cellular metabolic processes is one of the primary challenges in systems biology. However, despite considerable advance in the topological analysis of metabolic networks, explicit…
Under temperature oscillation, cyclic molecular machines such as catalysts and enzymes could harness energy from the oscillatory bath and use it to drive other processes. Using a novel geometrical approach, under fast temperature…
Coherent transport promises to be the basis for an emerging new technology. Notwithstanding, a mechanistic understanding of the fundamental principles behind optimal scattering media is still missing. Here, complex network analysis is…
We perform molecular dynamics simulations on an interacting electron gas confined to a cylindrical surface and subject to a radial magnetic field and the field of the positive background. In order to study the system at lowest energy states…
Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and characterize their structures and atomic sites that are…
[Background] Several studies have mentioned network modularity -- that a network can easily be decomposed into subgraphs that are densely connected within and weakly connected between each other -- as a factor affecting metabolic…
The problem of characterizing the structure of an elastic network constrained to lie on a frozen curved surface appears in many areas of science and has been addressed by many different approaches, most notably, extending linear elasticity…