Dielectric properties of the hydrogen-bonded ferroelectric crystal KH_(2)PO_(4)(KDP)differ significantly from those of KD_(2)PO_(4)(DKDP).It is well established that deuteration affects the interplay of hydrogenbond s...
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Dielectric properties of the hydrogen-bonded ferroelectric crystal KH_(2)PO_(4)(KDP)differ significantly from those of KD_(2)PO_(4)(DKDP).It is well established that deuteration affects the interplay of hydrogenbond switches and heavy ion displacements that underlie the emergence of macroscopic polarization,but a detailed microscopic model is *** show that all-atompath integral molecular dynamics simulations can predict the isotope effects,revealing the microscopic mechanism that differentiates KDP and *** tunneling generates phosphate configurations that do not contribute to the *** low temperatures,these quantum dipolar defects are substantial in KDP but negligible in *** intrinsic defects explain why KDP has lower spontaneous polarization and transition entropy than *** prominent role of quantum fluctuations in KDP is related to the unusual strength of the hydrogen bonds and should be equally important in other crystals of the KDP family,which exhibit similar isotope effects.
The design of most consumer products can play a key role in their commercial success, and, therefore, the ability to protect new and innovative designs is an important part of a modern competitive marketplace. Since 1...
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The design of most consumer products can play a key role in their commercial success, and, therefore, the ability to protect new and innovative designs is an important part of a modern competitive marketplace. Since 1 April 2003, it has been possible to obtain European Union (EU)-wide design protection by means of a single registration made under the Community Design regulation (Council Regulation 6/2002 of 12 December 2001), usually referred to as a Registered Community Design (RCD). Before the advent of the RCD, a designer seeking protection across the EU was restricted to seeking registration at a national level. Now, with 28 member states in the EU, the ability to register a design with just a single filing is a major step forward in terms of protection of intellectual property rights in the EU.
We present a fast numerical method for solving the incompressible Euler's equation in two dimensions for the special case when the flow field can be represented by patches of constant vorticity. The method is an a...
We present a fast numerical method for solving the incompressible Euler's equation in two dimensions for the special case when the flow field can be represented by patches of constant vorticity. The method is an adaptive vortex method in which cells (vortex blobs) of multiple scales are used to represent the patches so that the number of vortex blobs needed to approximate the patches is proportional to the length of the boundary curve of the patch and inversely proportional to the width of the smallest blob (cell) used. Points along the boundaries of the patches are advected according to the velocity obtained from the approximating vortices.
An inertial manifold is constructed for the scalar reaction-diffusion equation u t = vu xx +ƒ(u) with a cubic nonlinearity. Uniform bounds are obtained for the number of zeros along solutions to the variational equati...
An inertial manifold is constructed for the scalar reaction-diffusion equation u t = vu xx +ƒ(u) with a cubic nonlinearity. Uniform bounds are obtained for the number of zeros along solutions to the variational equations satisfied by the difference of two elements on the unstable manifolds of equilibria. This uniformity leads to the global parameterization of the attractor as a function defined in the linear unstable manifold of the least stable equilibrium. By the introduction of local techniques near each equilibrium, we succeed in constructing an inertial manifold of lowest possible dimension.
In this letter, a nonlinear deviation from the Navier-Stokes equation is obtained from the recently proposed LBGK models, which are designed as an alternative to lattice gas or lattice Boltzmann equation. The classica...
In this letter, a nonlinear deviation from the Navier-Stokes equation is obtained from the recently proposed LBGK models, which are designed as an alternative to lattice gas or lattice Boltzmann equation. The classical Chapman-Enskog method is extended to derive the nonlinear-deviation term as well as its coefficient. Their analytical expression is derived for the first time, thanks to the simplicity of the LBGK models. A numerical simulation of a shock profile is presented. The influence of the correction on the kinetics of compressible flow is discussed. A complete analysis of the thermodynamics including the temperature will be presented elsewhere.
Background: Several studies show that large language models (LLMs) struggle with phenotype-driven gene prioritization for rare diseases. These studies typically use Human Phenotype Ontology (HPO) terms to prompt found...
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Multidimensional tunneling appears in many problems at nano *** high dimensionality of the potential energy surface(*** degrees of freedom)poses a great challenge in both theoretical and numerical description of *** s...
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Multidimensional tunneling appears in many problems at nano *** high dimensionality of the potential energy surface(*** degrees of freedom)poses a great challenge in both theoretical and numerical description of *** simulation based on Schrodinger equation is often prohibitively *** propose an accurate,efficient,robust and easy-to-implement numerical method to calculate the ground state tunneling splitting based on imaginary-time path integral(‘instanton’formulation).The method is genuinely multi-dimensional and free from any additional ad hoc assumptions on potential energy *** enables us to calculate the effects of all coupling modes on the tunneling degree of freedom without *** also review in this paper some theoretical background and survey some recent work from other groups in calculating multidimensional quantum tunneling effects in chemical reactions.
In this paper, we propose HiPoNet, an end-to-end differentiable neural network for regression, classification, and representation learning on high-dimensional point clouds. Single-cell data can have high dimensionalit...
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We present an efficient algorithm for calculating the minimum energy path(MEP)and energy barriers between local minima on a multidimensional potential energy surface(PES).Such paths play a central role in the understa...
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We present an efficient algorithm for calculating the minimum energy path(MEP)and energy barriers between local minima on a multidimensional potential energy surface(PES).Such paths play a central role in the understanding of transition pathways between metastable *** method relies on the original formulation of the string method[***.B,66,052301(2002)],*** evolve a smooth curve along a direction normal to the *** algorithm works by performing minimization steps on hyperplanes normal to the *** the problem of finding MEP on the PES is remodeled as a set of constrained minimization *** provides the flexibility of using minimization algorithms faster than the steepest descent method used in the simplified string method[***.,126(16),164103(2007)].At the same time,it provides a more direct analog of the finite temperature string *** applicability of the algorithm is demonstrated using various examples.
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