相关论文: Systematic pathway generation and sorting in marte…

The lack of reliable atomic data can be a severe limitation in astrophysical modelling, in particular of events such as kilonovae that require information on all neutron-capture elements across a wide range of ionization stages. Notably,…

While most phase transformations, e.g. ferroelectric or ferromagnetic, can be first or second order depending on external applied fields, martensitic transformations in metallic alloys are nearly universally first order. We demonstrate that…

We present a new method for stochastic shape optimisation of engineering structures. The method generalises an existing deterministic scheme, in which the structure is represented and evolved by a level-set method coupled with mathematical…

Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely…

We propose a general theory to describe the distribution of protein-folding transition paths. We show that transition paths follow a predictable sequence of high-free-energy transient states that are separated by free-energy barriers. Each…

We present a family of algorithms for the fast determination of reaction paths and barriers in phase space and the computation of the corresponding rates. The method requires the reaction times be large compared to the microscopic time,…

We find a series of topological phase transitions of increasing order, beyond the more standard second-order phase transition in a one-dimensional topological superconductor. The jumps in the order of the transitions depend on the range of…

Progresses in additive manufacturing technologies allow the realization of finely graded microstructured materials with tunable mechanical properties. This paves the way to a wealth of innovative applications, calling for the combined…

The focus of this work is to present a novel methodology for optimal distribution of a swarm formation on either side of an obstacle, when evading the obstacle, to avoid overpopulation on the sides to reduce the agents' waiting delays,…

High-pressure torsion (HPT) can facilitate phase transformations in titanium dioxide (TiO2) and stabilize its high-pressure columbite phase, as an active photocatalyst, by shear straining under high pressure. This study aims to understand…

In this paper we study $\gamma$-structures filtered by topological genus. $\gamma$-structures are a class of RNA pseudoknot structures that plays a key role in the context of polynomial time folding of RNA pseudoknot structures. A…

High harmonic generation in solids is becoming an important method for strong field solid state physics research. The power scale relationship between high harmonics and the driving laser is investigated both experimentally and…

This article provides numerical simulation of an optimal transport path from a single source to an atomic measure of equal total mass. We first construct an initial transport path, and then modify the path as much as possible by using both…

Molecular systems often remain trapped for long times around some local minimum of the potential energy function, before switching to another one -- a behavior known as metastability. Simulating transition paths linking one metastable state…

After collecting data from observations or experiments, the next step is to build an appropriate mathematical or stochastic model to describe the data so that further studies can be done with the help of the models. In this article, the…

In this paper, we study spline trajectory generation via the solution of two optimisation problems: (i) a quadratic program (QP) with linear equality constraints and (ii) a nonlinear and nonconvex optimisation program. We propose an…

Discovering new solid-state materials requires rapidly exploring the vast space of crystal structures and locating stable regions. Generating stable materials with desired properties and compositions is extremely difficult as we search for…

Finding the Time-Optimal Parameterization of a Path (TOPP) subject to second-order constraints (e.g. acceleration, torque, contact stability, etc.) is an important and well-studied problem in robotics. In comparison, TOPP subject to…

We prove that transport in the phase space of the "most strongly chaotic" dynamical systems has three different stages. Consider a finite Markov partition (coarse graining) $\xi$ of the phase space of such a system. In the first short times…

When two distinct ordered phases contact, the interface may exhibit rich and fascinating structures. Focusing on the Cylinder-Gyroid interface system, transition pathways connecting various interface morphologies are studied armed with the…