相关论文: Universal Free Energy Landscape Produces Efficient…
Long ago, life discovered how to efficiently push electrons thermodynamically uphill to lower potential by harnessing energy released by an equal number of electrons moving downhill. Known as electron bifurcation, this form of energy…
We propose a novel design paradigm for multistate machines where transitions from one state to another are organized by bifurcations of multiple equilibria of the energy landscape describing the collective interactions of the machine…
Bicontinuous microstructures are essential to the function of diverse natural and synthetic systems. Their synthesis has been based on two approaches: arrested phase separation or self-assembly of block copolymers. The former is attractive…
We present a method to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive…
Electron Backscatter Diffraction (EBSD) is a technique to obtain microcrystallographic information from materials by collecting large-angle Kikuchi patterns in the scanning electron microscope (SEM). An important fundamental question…
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,…
Polymorphism rationalizes how processing can control the final structure of a material. The rugged free-energy landscape and exceedingly slow kinetics in the solid state have so far hampered computational investigations. We report for the…
The past few years have seen great strides in our ability to build synthetic microscopic machines. However, the function of such machines is often controlled directly by externally applied fields that deterministically specify the…
Molecules in equilibrium follow a Boltzmann distribution, making the underlying energy landscape a physically grounded modeling objective. However, such landscapes are difficult to learn from data and, once learned, hard to sample from.…
We present a few recent developments in the field of electron backscatter diffraction (EBSD). We highlight how open source algorithms and open data formats can be used to rapidly to develop microstructural insight of materials. We include…
Free energy perturbation (FEP) is frequently used to evaluate the free energy change of a biological process, e.g. the drug binding free energy or the ligand solvation free energy. Due to the sampling inefficiency, FEP is often employed…
Exact free energy minimization is a convex optimization problem that is usually approximated with stochastic sampling methods. Deterministic approximations have been less successful because many desirable properties have been difficult to…
Conventionally defined free-energy landscape (FEL) exhibits unphysical dependence on the choice of reaction coordinates and hence lacks universal predictive ability. We here show that three physically plausible requirements uniquely…
A variety of methods are developed for characterising the free energy landscapes of continuum, Landau-type free energy models. Using morphologies of lipid vesicles and a multistable liquid crystal device as examples, I show that the methods…
We discuss certain basic features of the equation-free (EF) approach to modeling and computation for complex/multiscale systems. We focus on links between the equation-free approach and tools from systems and control theory (design of…
We present a simple model system with four hard disks moving in a circular region for which free energy landscapes can be directly calculated and visualized in two and three dimensions. We construct several energy landscapes for our system…
We provide a theoretical framework to describe the dynamics of a free-electron beam interacting with quantized bound systems in arbitrary electromagnetic environments. This expands the quantum optics toolbox to incorporate free-electron…
Wireless sensor nodes need a drastically reduced technical complexity to fit constraints of future applications. Reducing complexity often results in a degradation of energy and bandwidth efficiency. An interesting new approach that…
In this letter, we study a new technique for energy beamforming (EB) in multi-user networks, which combines large antenna retrodirectivity at the transmitter side with signal backscattering at the energy receivers. The proposed technique…
To engineer the next generation of advanced materials we must understand their microstructure, and this requires microstructural characterization. This can be achieved through the collection of high contrast, data rich, and insightful…