相关论文: Visualizing Free Energy Landscapes for Four Hard D…
Energy transport can reveal information about interacting many-body systems beyond other transport probes. In particular, in one dimension it has been shown that the energy current is directly proportional to the central charge, thus…
The dynamics of a two-state system whose energies undergo a real crossing at some instant of time is studied. At this instant, both the coupling and the detuning vanish simultaneously, which leads to an exact degeneracy of the eigenenergies…
Energy barriers determine the dynamics in many physical systems like structural glasses, disordered spin systems or proteins. Here we present an approach, which is based on subdividing the configuration space in a hierarchical manner,…
We have simulated 10-residue polyalanine chain by multicanonical method to visualize the 3D topographic picture of the free energy landscape over the whole range of temperatures, hence to show the funnel along the folding pathway…
A free-energy functional that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the freezing of a system of hard spheres into crystalline and amorphous…
Single molecule mechanical unfolding experiments are beginning to provide profiles of the complex energy landscape of biomolecules. In order to obtain reliable estimates of the energy landscape characteristics it is necessary to combine the…
Systems with many interacting stochastic constituents are fully characterized by their free energy. Computing this quantity is therefore the objective of various approaches, notably perturbative expansions, which are applied in problems…
Kinetically constrained models (KCMs) are models of glass formers based on the concept of dynamic facilitation. This concept accounts for many of the characteristics of the glass transition. KCMs usually display a combination of simple…
We propose a method for the simulation of particle fragmentation based on the calculation of the energy landscape inside the particle. The landscape of strain energy is calculated in terms of internal stress using the principles of damage…
We develop a framework within which to conceptualize World-Earth System resilience. Our notion of World-Earth System resilience emphasizes the need to move beyond the basin of attraction notion of resilience as we are not in a basin we can…
Computer simulations of a model glass-forming system are presented, which are particularly sensitive to the correlation between the dynamics and the topography of the potential energy landscape. This analysis clearly reveals that in the…
With the help of a simple 20 letters, lattice model of heteropolymers, we investigate the energy landscape in the space of designed good-folder sequences. Low-energy sequences form clusters, interconnected via neutral networks, in the space…
We propose quantum-mechanical systems in which the number of spatial dimensions is promoted to a dynamical quantum variable, making the effective dimension state-dependent. Interestingly, systems of this form can exhibit enhanced symmetries…
Among lattice configurations of densely packed hard ellipses, Monte Carlo simulations are used to identify the so-called parallel and diagonal lattices as the two favourable states. The free energies of these two states are computed for…
Major efforts in recent years have been directed towards understanding molecular transport in polymeric membranes, in particular reverse osmosis and nanofiltration membranes. Transition-state theory is an increasingly common approach to…
Recent work suggests that Heisenberg spin glasses may belong to the same universality class than structural glasses. Indeed, finding a lattice equivalent for supercooled liquids would probably allow easier numerical and analytical studies,…
We present a simple off-lattice hard-disc model that exhibits glassy dynamics. The inherent structures are enumerated exactly, transitions between metabasins are well understood, and the particle configurations that act to facilitate…
We study the geometric properties of the energy landscape of coarse-grained, off-lattice models of polymers by endowing the configuration space with a suitable metric, depending on the potential energy function, such that the dynamical…
We develop a framework for understanding the difference between strong and fragile behavior in the dynamics of glass-forming liquids from the properties of the potential energy landscape. Our approach is based on a master equation…
This paper points out some key drawbacks of today's modeling and control underlying hierarchical electric power system operations and planning as the hidden roadblocks on the way to decarbonization. We suggest that these can be overcome by…