On asymptotic elastodynamic homogenization approaches for periodic media

A fairly large family of asymptotic elastodynamic homogenization methods is shown to be derivable from Willis exact elastodynamic homogenization theory for periodic media under appropriate approximation assumptions about, for example, frequencies, wavelengths and phase contrast. In light of this result, two long-wavelength and low-frequency asymptotic elastodynamic approaches are carefully analyzed and compared in connection with higher-order strain-gradient media. In particular, these approaches are proved to be unable to capture, at least in the one-dimensional setting, the optical branches of the dispersion curve. As an example, a two-phase string is thoroughly studied so as to illustrate the main results of the present work.     

Application of the multireference equation of motion coupled cluster method,including spin–orbit coupling,to the atomic spectra of Cr,Mn, Fe and Co

The recently introduced multireference equation of motion (MR-EOM) approach is combined with a simple treatment of spin–orbit coupling, as implemented in the ORCA program. The resulting multireference equation of motion spin–orbit coupling (MR-EOM-SOC) approach is applied to the first-row transition metal atoms Cr, Mn, Fe and Co, for which experimental data are readily available. Using the MR-EOM-SOC approach, the splittings in each L-S multiplet can be accurately assessed (root mean square (RMS) errors of about 70 cm^?1). The RMS errors for J-specific excitation energies range from 414 to 783 cm^?1 and are comparable to previously reported J-averaged MR-EOM results using the ACESII program. The MR-EOM approach is highly efficient. A typical MR-EOM calculation of a full spin–orbit spectrum takes about 2 CPU hours on a single processor of a 12-core node, consisting of Intel XEON 2.93 GHz CPUs with 12.3 MB of shared cache memory.     

Stochastic delay fractional evolution equations driven by fractional Brownian motion

In this paper, we consider a class of stochastic delay fractional evolution equations driven by fractional Brownian motion in a Hilbert space. Sufficient conditions for the existence and uniqueness of mild solutions are obtained. An application to the stochastic fractional heat equation is presented to illustrate the theory. Copyright © 2014 John Wiley & Sons, Ltd.     

Rapid determination of RMSDs corresponding to macromolecular rigid body motions

Finding the root mean sum of squared deviations (RMSDs) between two coordinate vectors that correspond to the rigid body motion of a macromolecule is an important problem in structural bioinformatics, computational chemistry, and molecular modeling. Standard algorithms compute the RMSD with time proportional to the number of atoms in the molecule. Here, we present RigidRMSD, a new algorithm that determines a set of RMSDs corresponding to a set of rigid body motions of a macromolecule in constant time with respect to the number of atoms in the molecule. Our algorithm is particularly useful for rigid body modeling applications, such as rigid body docking, and also for high‐throughput analysis of rigid body modeling and simulation results. We also introduce a constant‐time rotation RMSD as a similarity measure for rigid molecules. A C++ implementation of our algorithm is available at http://nano‐d.inrialpes.fr/software/RigidRMSD . © 2014 Wiley Periodicals, Inc.     

基于微观粒子运动本质再探核外电子运动的教学设计与实施*

高中选择性必修阶段对核外电子运动再探究需要在学科理解视域下认识核外电子运动的本质规律。通过原子结构模型的演变过程抽提核外电子运动的本原性问题,在本原性问题解决的学习任务中引导学生发展性地建构原子结构模型。基于微观粒子运动的本质认识核外电子的运动特征和描述方式,建构核外电子运动的微观认识视角。     

Mixed Quantum Classical Reaction Rates based on the Phase Space Formulation of the Hierarchical Equations of Motion

In a previous work [J. Chem. Phys. 140 , 174105 (2014)], we have shown that a mixed quantum classical (MQC) rate theory can be derived to investigate the quantum tunneling effects in the proton transfer reactions. However, the method is based on the high temperature approximation of the hierarchical equation of motion (HEOM) with the Debye-Drude spectral density, and results in a multi-state Zusman type of equation. We now extend this theory to include quantum effects of the bath degrees of freedom. By writing the full HEOM into a multidimensional partial differential equation in phase space, we can define a new reaction coordinate, and the previous method can be generalized to the full quantum regime. The validity of the new method is demonstrated by using numerical examples, including the spin-Boson model, and the double well model for proton transfer reaction. The new method is found to resolve some key problems of the previous theory based on high temperature approximation, including possible numerical instability in long time simulation and wrong rate constant at low temperatures.     

Restriction of Intramolecular Motion(RIM): Investigating AIE Mechanism from Experimental and Theoretical Studies

Mechanistic studies promote scientific development from phenomena to theories.Aggregation-induced emission(AIE),as an unusual photophysical phenomenon,builds the bridge between molecular science and aggregate mesoscience.With the twenty-year development of AIE,restriction of intramolecular motion(RIM)has been verified as the working mechanism of AIE effect.In this review,these mechanistic works about RIM are summarized from experimental and theoretical perspectives.Thereinto,the experimental studies are introduced from three parts:external rigidification,structural modification and structural characterization.In the theoretical part,calculations on the low-frequency motion of AIEgens have been performed to prove the RIM mechanism.By virtue of the theoretical calculations,some new mechanisms are proposed to supplement the RIM,such as restriction of access to conical intersection,suppression of Kasha transition,restriction of access to dark state,etc.It is foreseeable that the RIM mechanism will unify the photophysical theories for both molecules and aggregates,and inspire more progress in aggregate science.     

Pulsed-field separation of particles in a microfluidic device

We demonstrate the proof-of-principle of a new separation concept for micrometer-sized particles in a structured microfluidic device. Under the action of externally applied, periodic voltage-pulses two different species of like-charged polystyrene beads are observed to simultaneously migrate into opposite directions. Based on a theoretical model of the particle motion in the microdevice that shows good agreement with the experimental measurements, the underlying separation mechanism is identified and explained. Potential biophysical applications, such as cell sorting, are briefly addressed.