相关论文: Energy Landscape Design Principle for Optimal Ener…
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…
Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the adsorption energy for an…
Life relies on a sophisticated metabolic molecular machinery that turns over high-energy molecules to evolve complex macromolecules and assemblies. At the molecular origin of life, such machinery was absent, implying the need for simple yet…
The complexity and unpredictability of postbuckling responses in even simple thin shells have raised great challenges to emerging technologies exploiting buckling transitions. Here we comprehensively survey the buckling landscapes to show…
Metamaterial thermal energy devices obtained from transformation optics have recently attracted wide attention due to their vast potential in energy storage, thermal harvesting or heat manipulation. However, these devices usually require…
Recent evidence suggests that quantum effects may have functional importance in biological light-harvesting systems. Along with delocalized electronic excitations, it is now suspected that quantum coherent interactions with certain…
We have a general knowledge of the principles by which catalysts accelerate the rate of chemical reactions but no precise understanding of the geometrical and physical constraints to which their design is subject. To analyze these…
Cells generally convert nutrient resources to useful products via energy transduction. Accordingly, the thermodynamic efficiency of this conversion process is one of the most essential characteristics of living organisms. However, although…
Under physiological conditions, ballistic long-range transfer of electronic excitations in molecular aggregates is generally expected to be suppressed by noise and dissipative processes. Hence, quantum phenomena are not considered to be…
Enzymes are nano-scale machines that have evolved to drive chemical reactions out of equilibrium in the right place at the right time. Given the complexity and specificity of enzymatic function, bottom-up design of enzymes presents a…
The illumination of catalytic surfaces with a continuous or pulsed stream of photons dynamically modulates surface chemistry for faster rates, higher conversion, or product selectivity control. To establish fundamental principles of dynamic…
Finding the "ideal" catalyst is a matter of great interest in the communities of chemists and material scientists, partly because of its wide spectrum of industrial applications. Information regarding a physical parameter termed "adsorption…
Environmentally-powered computer systems operate on renewable energy harvested from their environment, such as solar or wind, and stored in batteries. While harvesting environmental energy has long been necessary for small-scale embedded…
Smartphones, laptops, and data centers are CMOS-based technologies that ushered our world into the information age of the 21st century. Despite their advantages for scalable computing, their implementations come with surprisingly large…
Recent developments in synthetic and supramolecular chemistry have created opportunities to design organic systems with tailored nanoscale structure for various technological applications. A key application area is the capture of light…
The equilibrium free energy landscape of off-lattice model heteropolymers as a function of an internal coordinate, namely the end-to-end distance, is reconstructed from out-of-equilibrium steered molecular dynamics data. This task is…
Free energy landscapes encode the kinetics, intermediates, and transition states that govern molecular processes and are thus a key target of single biomolecule research. Typical approaches to deriving optimal, error-minimizing,…
We propose a biochemical model providing the kinetic and energetic descriptions of the processivity dynamics of kinesin and dinein molecular motors. Our approach is a modified version of a well known model describing kinesin dynamics and…
For a gas confined between surfaces held at different temperatures the velocity distribution shows a significant deviation from the Maxwell distribution when the mean free path of the molecules is comparable to or larger than the channel…
Quadratic trapping potentials are widely used to experimentally probe biopolymers and molecular machines and drive transitions in steered molecular-dynamics simulations. Approximating energy landscapes as locally quadratic, we design…