Asynchronous variational Lie group integration for geometrically exact beam dynamics

For the elastodynamic simulation of a spatially discretized beam, asynchronous variational integrators (AVI) offer the possibility to use different time steps for every element [1]. They are symplectic and conserve discrete momentum maps and since the presented integrator for geometrically exact beam dynamics [2] is derived in the Lie group setting (SO(3) for the representation of rotational degrees of freedom), it intrinsically preserves the group structure without the need for constraints [3]. A decrease of computational cost is to be expected in situations, where the time steps have to be very low in certain parts of the beam but not everywhere, e.g. if some regions of the beam are moving faster than others. The implementation allows synchronous as well as asynchronous time stepping and shows very good energy behaviour, i.e. there is no drift of the total energy for conservative systems. (© 2013 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Carbon-cobalt bond distance and bond cleavage in one-electron reduced methylcobalamin: a failure of the conventional DFT method

Geometry optimizations at the HF, B3LYP, and CASSCF levels of electronic structure theory have been performed for methylcobalamin (MeCbl) model compounds in both the Co(III) (MeCbl(III)) and Co(II) (MeCbl(II)) formal oxidation states. Since the HOMO-LUMO and C-Co sigma-sigma MO gaps are significantly smaller in the MeCbl(II) compounds compared with MeCbl(III), a pseudo-Jahn Teller effect is possible. CASSCF calculations show that there is strong coupling between C-Co sigma-sigma MOs for the MeCbl(II) models leading to strong state mixing with significant total charge density transfer (approximately 0.4 e-), mainly from the C-Co sigma MO to C-Co sigma MO (approximately 0.3 e-). CASSCF(9:7) calculations show that the strong state mixing leads to an increase in the C-Co bond length for MeCbl(II) model compounds from 1.969 A (DFT and HF calculations) to 2.164 A in the base-on MeCbl(II) model and from 1.938 A to 2.144 A in the base-off MeCbl(II) model. Concomitantly, the Co-N axial bond length increases from 2.121 A (DFT) to 2.344 A in the CASSCF calculation. This coupling interaction between states can be used to explain the much lower Co-C bond dissociation enthalpy and much faster bond cleavage rate for the one-electron reduced methylcobalamin radical anion compared to MeCbl(III). It may also be important for axial bond distances in other Co(II) compounds.     

ChemInform Abstract: A Systematic Study of the Crystal Structures of TlMX4 (M: Al,Ga; X: Cl,Br, I).

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

Stochastic Heat Equation with Multiplicative Fractional-Colored Noise

We consider the stochastic heat equation with multiplicative noise \(u_{t}=\frac{1}{2}\Delta u+u\dot{W}\) in ?₊×? ^d , whose solution is interpreted in the mild sense. The noise \(\dot{W}\) is fractional in time (with Hurst index H≥1/2), and colored in space (with spatial covariance kernel f). When H>1/2, the equation generalizes the Itô-sense equation for H=1/2. We prove that if f is the Riesz kernel of order α, or the Bessel kernel of order α<d, then the sufficient condition for the existence of the solution is d≤2+α (if H>1/2), respectively d<2+α (if H=1/2), whereas if f is the heat kernel or the Poisson kernel, then the equation has a solution for any d. We give a representation of the kth order moment of the solution in terms of an exponential moment of the “convoluted weighted” intersection local time of k independent d-dimensional Brownian motions.     

网络上两类物资联合最大流问题的极流特征

当网络上(诸如交通网络、通讯网络)有多种不同物资或信息同时分别从相应的发点输送到相应的收点,要求每条线路上各类物资或信息的输送量总和不超过线路的容量时,寻求所有物资的最大输送量的问题,就是所谓网络多种物资的最大流问题,这个问题在生产实际和理论上都有着重要的意义,1963年T.C.Hu提出了求两类物资联合最大流的标号方法,但是为了保证有限步达到最大流,要求边的容量是偶数。 本文是文献[3]的继续,用图论的语言描述了两类物资最大流问题极流的特征,并对标号方法作了一点修改,使得有限步得到最大流,或者在某一步得到极流后,保证以后的迭代是从极流到极流.这样因极流的个数是有限的,并且最大流总可以在极流上达到,从而保证了有限步内得到所要求的最大流,无须对边的容量作任何限制, 本文所提的算法是使图形特征很强的标号算法和线性规划的极点迭代结合起来,这就使得有可能把这种方法,推广到更大的一类问题中,例如,研究容量的改变对最大流量的影响。     

The diameter of the symplectomorphism group is infinite

Partially supported by NSF grant DMS89-96210     

分子束研究GaAs和InP与氯的激光化学反应动态学

本文采用CW超声分子束和时间分辨质谱技术,研究了在紫外和可见(355nm和560nm)脉冲激光辐照下GaAs(100)和InP(100)表面与氯的激光化学反应动态学。由质谱和飞行时间谱测得反应的主要产物为GaCl_x和InCl_x(x=1,2),研究了激光波长和能量密度对产物飞行时间谱的影响,首次发现提高入射Cl₂分子的平动能对上述激光诱导气-固相反应有明显的增强作用。     

Characterization of regular Riesz spaces using oru-compact operators

Dedicated to Professor Romulus Cristescu on the occasion of his 60-th birthday