脂肪胺水溶液吸收CO2的热力学参数的密度泛函理论研究

采用密度泛函理论研究CO₂在脂肪胺水溶液热力学参数．研究的脂肪胺包括烷基胺、链烷醇胺、二胺以及氨基酰胺．在B3LYP/6-311+ G(d,p)水平计算脂肪胺在CO₂气相中的振动频率．通过连续介质模型在HF/6-31G(d)水平计算了溶剂几何优化的标准自由能,评价了CO₂吸收到脂肪胺水溶液过程有关的两个重要参数：酸解离常数和标准焓变二者之间大致呈线性关系．随着胺碱度的提高,CO₂吸收过程释放的热量增加,则胺再生所需的能量增加．     

A Skew Stochastic Heat Equation

We consider a stochastic heat equation driven by a space-time white noise and with a singular drift, where a local-time in space appears. The process we study has an explicit invariant measure of Gibbs type, with a non-convex potential. We obtain existence of a Markov solution, which is associated with an explicit Dirichlet form. Moreover, we study approximations of the stationary solution by means of a regularization of the singular drift or by a finite-dimensional projection.     

The Euclidean Bottleneck Steiner Path Problem and Other Applications of (α,β)-Pair Decomposition

We consider a geometric optimization problem that arises in network design. Given a set P of n points in the plane, source and destination points s, t∈P, and an integer k>0, one has to locate k Steiner points, such that the length of the longest edge of a bottleneck path between s and t is minimized. In this paper, we present an O(nlog² n)-time algorithm that computes an optimal solution, for any constant k. This problem was previously studied by Hou et al. (in Wireless Networks 16, 1033–1043, 2010), who gave an O(n ²logn)-time algorithm. We also study the dual version of the problem, where a value λ>0 is given (instead of k), and the goal is to locate as few Steiner points as possible, so that the length of the longest edge of a bottleneck path between s and t is at most λ. Our algorithms are based on two new geometric structures that we develop—an (α,β)-pair decomposition of P and a floor (1+ε)-spanner of P. For real numbers β>α>0, an (α,β)-pair decomposition of P is a collection $\mathcal{W}=\{(A_{1},B_{1}),\ldots,(A_{m},B_{m})\}$ of pairs of subsets of P, satisfying the following: (i) For each pair $(A_{i},B_{i}) \in\mathcal {W}$ , both minimum enclosing circles of A _i and B _i have a radius at most α, and (ii) for any p, q∈P, such that |pq|≤β, there exists a single pair $(A_{i},B_{i}) \in\mathcal{W}$ , such that p∈A _i and q∈B _i , or vice versa. We construct (a compact representation of) an (α,β)-pair decomposition of P in time O((β/α)³ nlogn). In some applications, a simpler (though weaker) grid-based version of an (α,β)-pair decomposition of P is sufficient. We call this version a weak (α,β)-pair decomposition of P. For ε>0, a floor (1+ε)-spanner of P is a (1+ε)-spanner of the complete graph over P with weight function w(p,q)=?|pq|?. We construct such a spanner with O(n/ε ²) edges in time O((1/ε ²)nlog² n), even though w is not a metric. Finally, we present two additional applications of an (α,β)-pair decomposition of P. In the first, we construct a strong spanner of the unit disk graph of P, with the additional property that the spanning paths also approximate the number of substantial hops, i.e., hops of length greater than a given threshold. In the second application, we present an O((1/ε ²)nlogn)-time algorithm for computing a one-sided approximation for distance selection (i.e., given k, $1 \le k \le{n \choose2}$ , find the k’th smallest Euclidean distance induced by P), significantly improving the running time of the algorithm of Bespamyatnikh and Segal.     

Finger-Knuckle-Print recognition performance improvement via multi-instance fusion at the score level

Fusion of multiple instances within a modality for improving the performance of biometric verification has attracted much attention in recent years. In this letter, we present an efficient Finger-Knuckle-Print (FKP) recognition algorithm based on multi-instance fusion, which combines the left index/middle and right index/middle fingers of an individual at the matching score level. Before fusing, a novel normalization strategy is applied on each score and a fused score is generated for the final decision by summing the normalized scores. The experimental results on Poly-U FKP database show that the proposed method has an obvious performance improvement compared with the single-instance method and different normalization strategies.     

Temperature dependence of coarse-grained potentials for liquid hexane

The present molecular dynamics study is an investigation of the temperature (T) dependence of liquid hexane coarse-grained potentials optimized with the Iterative Boltzmann Inversion method. An approach for the derivation of coarse-grained potentials at temperatures T different from the optimization temperature T(0) has recently been proposed for ethylbenzene. This method is based on the use of a T-dependent scaling factor f(T) to generate ethylbenzene potentials at T≠T(0). The approach is here extended to hexane, considering different reference temperatures T(0) and functional forms for f(T). From our simulations, it appears that the accuracy of the temperature transferability depends simultaneously on the T(0) chosen and the analytic form of f(T). Such a behavior is suppressed by the use of a new 2-point interpolation formula to generate coarse-grained potentials as a function of T. This scheme employs a linear interpolation based on the optimization of coarse-grained potentials at two reference temperatures, T(L) and T(U), with T(L)≤T≤T(U). Accurate coarse-grained simulations of liquid hexane can be performed using the new interpolation scheme. The results are encouraging for the use of potential interpolations as a practical means for devising coarse-grained potentials within a wider temperature range.     

Time-dependent radiolytic yield of OH• radical studied by picosecond pulse radiolysis

Picosecond pulse radiolysis measurements using a pulse-probe method are performed to measure directly the time-dependent radiolytic yield of the OH(?) radical in pure water. The time-dependent absorbance of OH(?) radical at 263 nm is deduced from the observed signal by subtracting the contribution of the hydrated electron and that of the irradiated empty fused silica cell which presents also a transient absoption. The time-dependent radiolytic yield of OH(?) is obtained by assuming the yield of the hydrated electron at 20 ps equal to 4.2 × 10(-7) mol J(-1) and by assuming the values of the extinction coefficients of e(aq)(-) and OH(?) at 782 nm (ε(λ=782 nm) = 17025 M(-1) cm(-1)) and at 263 nm (ε(λ=263 nm) = 460 M(-1) cm(-1)), respectively. The value of the yield of OH(?) radical at 10 ps is found to be (4.80 ± 0.12) × 10(-7) mol J(-1).     

SiO2@Fe2O3 core-shell nanoparticles for covalent immobilization and release of sparfloxacin drug

Silica-coated Fe(2)O(3) nanoparticles were synthesized as carriers for the covalent immobilization and release of antimicrobial drug sparfloxacin (SPFX). SPFX-loaded nanoparticles exhibited time-dependent drug release, with no measurable in vitro cytotoxicity, making the drug@nanoparticle conjugates potentially relevant for nanomedicine applications.     

Orthoproducts and f-representations of archimedean {\ell}-groups

Let G be an archimedean \({\ell}\) -group. By an f-representation of G we mean an orthomorphism-valued group homomorphism S on G for which (Sf)g =  (Sg)f for all \({f, g \in G}\) . We prove that the set \({\mathfrak{Rep}(G)}\) of all f-representations in G is an archimedean \({\ell}\) -group with respect to pointwise addition and ordering. Furthermore, we define an orthoproduct on G to be a bilinear map on G which is an orthomorphism in each variable separately. It turns out that the set \({\mathfrak{Opro}(G)}\) is an archimedean \({\ell}\) -group G with the set \({\mathfrak{Mult}(G)}\) of f-multiplications in G as a positive cone. Moreover, we show that \({\mathfrak{Opro}(G)}\) and \({\mathfrak{Rep}(G)}\) are isomorphic as \({\ell}\) -groups. In spite of that, we get a representation theorem for f-multiplications in an \({\ell}\) -subgroup of an archimedean f-ring R with unit element. This allows us to find an example of an archimedean \({\ell}\) -group with no nontrivial structure of an f-ring and another which cannot be a reduced f-ring.     

Chemical Preparation,Spectroscopic Study and Crystal Structure of DL 2-Ammoniumbutyric Dihydrogenmonophosphate ({\rm CH_3CH_2CHCOOH)(H_2PO_4)^{\hbox{\bf --}}}\vspace*{-2pt}\break\hspace*{-26pt}|\hspace*{26pt}\break\hspace*{-24pt}{^{\bm +}}{\rm NH_3}\hspace*{24pt}}

Crystals of DL 2-ammoniumbutyric dihydrogenmonophosphate were obtained by evaporating an aqueous solution containing equimolar quantities of DL 2-amino butyric and orthophosphoric acids. IR and NMR spectrometry studies has been investigated and confirmed by X-ray single crystal diffraction results. The title compound is monoclinic, space group P2 1 /c, unit cell dimensions a = 10.5450(3) Å, b = 10.0486(3) Å, c = 8.9526(4) Å, g = 111.769(5);. Using 1,303 reflections with I > 3 (I) measured on CAD4 Mach 3 diffractometer, the crystal structure was solved by direct methods and was refined by least squares full matrix procedures to R = 0.038. The main feature of this structure consists of an alternate stacking of H 2 PO 4 m tetrahedral sheets and NH 3 C 3 H 6 COOH + cation layers. The H 2 PO 4 m groups are associated to form infinite chains [(H 2 PO 4 )n] n m . The crystal structure is stabilized by a three-dimensional network of strong hydrogen bonds.     

Symmetrical and Unsymmetrical Bishophonate Esters Chemistry: Synthesis,Selective Hydrolysis,Isomerization

Abstract

Over thc past few years, bisphosphonatcs have bcen receiving increased auention as a new class of pharmacologically active compound. As a continuation of our research program (1,2,3) in connection with the synthesis of bisphosphonate esw I. we present here some results about thc synthesis of symmetrical and unsymmcuical bisphosphonate esms. These compounds were selectively hydrolizcd to give the following mono, di, d and tcua acids II.