Spin-label Order Parameter Calibrations for Slow Motion

Calibrations are given to extract orientation order parameters from pseudo-powder electron paramagnetic resonance line shapes of ¹⁴N-nitroxide spin labels undergoing slow rotational diffusion. The nitroxide z-axis is assumed parallel to the long molecular axis. Stochastic-Liouville simulations of slow-motion 9.4-GHz spectra for molecular ordering with a Maier–Saupe orientation potential reveal a linear dependence of the splittings, \(2A_{\hbox{max} }\) and \(2A_{\hbox{min} }\), of the outer and inner peaks on order parameter \(S_{zz}\) that depends on the diffusion coefficient \(D_{{{\text{R}} \bot }}\) which characterizes fluctuations of the long molecular axis. This results in empirical expressions for order parameter and isotropic hyperfine coupling: \(S_{zz} = s_{1} \times \left( {A_{\hbox{max} } - A_{\hbox{min} } } \right) - s_{o}\) and \(a_{o}^{{}} = \tfrac{1}{3}\left( {f_{\hbox{max} } A_{\hbox{max} } + f_{\hbox{min} } A_{\hbox{min} } } \right) + \delta a_{o}\), respectively. Values of the calibration constants \(s_{1}\), \(s_{\text{o}}\), \(f_{\hbox{max} }\), \(f_{\hbox{min} }\) and \(\delta a_{o}\) are given for different values of \(D_{{{\text{R}} \bot }}\) in fast and slow motional regimes. The calibrations are relatively insensitive to anisotropy of rotational diffusion \((D_{{{\text{R}}//}} \ge D_{{{\text{R}} \bot }} )\), and corrections are less significant for the isotropic hyperfine coupling than for the order parameter.     

Translation Invariant Extensions of Finite Volume Measures

We investigate the following questions: Given a measure \(\mu _\Lambda \) on configurations on a subset \(\Lambda \) of a lattice \(\mathbb {L}\), where a configuration is an element of \(\Omega ^\Lambda \) for some fixed set \(\Omega \), does there exist a measure \(\mu \) on configurations on all of \(\mathbb {L}\), invariant under some specified symmetry group of \(\mathbb {L}\), such that \(\mu _\Lambda \) is its marginal on configurations on \(\Lambda \)? When the answer is yes, what are the properties, e.g., the entropies, of such measures? Our primary focus is the case in which \(\mathbb {L}=\mathbb {Z}^d\) and the symmetries are the translations. For the case in which \(\Lambda \) is an interval in \(\mathbb {Z}\) we give a simple necessary and sufficient condition, local translation invariance (LTI), for extendibility. For LTI measures we construct extensions having maximal entropy, which we show are Gibbs measures; this construction extends to the case in which \(\mathbb {L}\) is the Bethe lattice. On \(\mathbb {Z}\) we also consider extensions supported on periodic configurations, which are analyzed using de Bruijn graphs and which include the extensions with minimal entropy. When \(\Lambda \subset \mathbb {Z}\) is not an interval, or when \(\Lambda \subset \mathbb {Z}^d\) with \(d>1\), the LTI condition is necessary but not sufficient for extendibility. For \(\mathbb {Z}^d\) with \(d>1\), extendibility is in some sense undecidable.     

Synthesis and evaluation of bile acid amides of $$\alpha $$-cyanostilbenes as anticancer agents

A series of amino-substituted \(\alpha \)-cyanostilbene derivatives and their bile acid (cholic and deoxycholic acid) amides were designed and synthesized. A comparative study on the anticancer and antibacterial activity evaluation on the synthesized analogs was carried against the human osteosarcoma (HOS) cancer cell line, and two gram ?ve (E. coli and S. typhi) and two gram \(+\)ve (B. subtilis and S. aureus) bacterial strains. All the cholic acid \(\alpha \)-cyanostilbene amides showed an \(\hbox {IC}_{50}\) in the range 2–13 \(\upmu \hbox {M}\) against human osteosarcoma cells (HOS) with the most active analog (6g) possessing an \(\hbox {IC}_{50}\) of \(2\,\upmu \hbox {M}\). One of the amino-substituted \(\alpha \)-cyanostilbene, 4e, was found to possess an \(\hbox {IC}_{50}\) of \(3\,\upmu \hbox {M}\). An increase in the number of cells at the sub-\(\hbox {G}_{1}\) phase of the cell was observed in the in vitro cell cycle analysis of two most active compounds in the series (4e, 6g) suggesting a clear indication toward induction of apoptotic cascade. With respect to antibacterial screening, amino-substituted \(\alpha \)-cyanostilbenes were found to be more active than their corresponding bile acid amides. The synthesized compounds were also subjected to in silico study to predict their physiochemical properties and drug-likeness score.     

Stable exponential cosmological solutions with two factor spaces in the Einstein–Gauss–Bonnet model with a $$\Lambda $$-term

We study D-dimensional Einstein–Gauss–Bonnet gravitational model including the Gauss–Bonnet term and the cosmological term \(\Lambda \). We find a class of solutions with exponential time dependence of two scale factors, governed by two Hubble-like parameters \(H >0\) and h, corresponding to factor spaces of dimensions \(m >2\) and \(l > 2\), respectively. These solutions contain a fine-tuned \(\Lambda = \Lambda (x, m, l, \alpha )\), which depends upon the ratio \(h/H = x\), dimensions of factor spaces m and l, and the ratio \(\alpha = \alpha _2/\alpha _1\) of two constants (\(\alpha _2\) and \(\alpha _1\)) of the model. The master equation \(\Lambda (x, m, l,\alpha ) = \Lambda \) is equivalent to a polynomial equation of either fourth or third order and may be solved in radicals. The explicit solution for \(m = l\) is presented in “Appendix”. Imposing certain restrictions on x, we prove the stability of the solutions in a class of cosmological solutions with diagonal metrics. We also consider a subclass of solutions with small enough variation of the effective gravitational constant G and show the stability of all solutions from this subclass.     

Uncertainties of the $$B\rightarrow D$$B→ D transition form factor from the D-meson leading-twist distribution amplitude

The \(B\rightarrow D\) transition form factor (TFF) \(f^{B\rightarrow D}_+(q^2)\) is determined mainly by the D-meson leading-twist distribution amplitude (DA) , \(\phi _{2;D}\), if the proper chiral current correlation function is adopted within the light-cone QCD sum rules. It is therefore significant to make a comprehensive study of DA \(\phi _{2;D}\) and its impact on \(f^{B\rightarrow D}_+(q^2)\). In this paper, we calculate the moments of \(\phi _{2;D}\) with the QCD sum rules under the framework of the background field theory. New sum rules for the leading-twist DA moments \(\left\langle \xi ^n\right\rangle _D\) up to fourth order and up to dimension-six condensates are presented. At the scale \(\mu = 2 \,\mathrm{GeV}\), the values of the first four moments are: \(\left\langle \xi ^1\right\rangle _D = -0.418^{+0.021}_{-0.022}\), \(\left\langle \xi ^2\right\rangle _D = 0.289^{+0.023}_{-0.022}\), \(\left\langle \xi ^3\right\rangle _D = -0.178 \pm 0.010\) and \(\left\langle \xi ^4\right\rangle _D = 0.142^{+0.013}_{-0.012}\). Basing on the values of \(\left\langle \xi ^n\right\rangle _D(n=1,2,3,4)\), a better model of \(\phi _{2;D}\) is constructed. Applying this model for the TFF \(f^{B\rightarrow D}_+(q^2)\) under the light cone sum rules, we obtain \(f^{B\rightarrow D}_+(0) = 0.673^{+0.038}_{-0.041}\) and \(f^{B\rightarrow D}_+(q^2_{\mathrm{max}}) = 1.117^{+0.051}_{-0.054}\). The uncertainty of \(f^{B\rightarrow D}_+(q^2)\) from \(\phi _{2;D}\) is estimated and we find its impact should be taken into account, especially in low and central energy region. The branching ratio \(\mathcal {B}(B\rightarrow Dl\bar{\nu }_l)\) is calculated, which is consistent with experimental data.     

The decays of $$\bar{B}^0$$, $$\bar{B}^0_s$$B¯s0 and $$B^-$$B- into $$\eta _c$$ηc plus a scalar or vector meson

We investigate the decays of \(\bar{B}^0_s\), \(\bar{B}^0\) and \(B^-\) into \(\eta _c\) plus a scalar or vector meson in a theoretical framework by taking into account the dominant process for the weak decay of \(\bar{B}\) meson into \(\eta _c\) and a \(q\bar{q}\) pair. After hadronization of this \(q\bar{q}\) component into pairs of pseudoscalar mesons we obtain certain weights for the pseudoscalar meson-pseudoscalar meson components. In addition, the \(\bar{B}^0\) and \(\bar{B}^0_s\) decays into \(\eta _c\) and \(\rho ^0\), \(K^*\) are evaluated and compared to the \(\eta _c\) and \(\phi \) production. The calculation is based on the postulation that the scalar mesons \(f_0(500)\), \(f_0(980)\) and \(a_0(980)\) are dynamically generated states from the pseudoscalar meson-pseudoscalar meson interactions in S-wave. Up to a global normalization factor, the \(\pi \pi \), \(K \bar{K}\) and \(\pi \eta \) invariant mass distributions for the decays of \(\bar{B}^0_s \rightarrow \eta _c \pi ^+ \pi ^-\), \(\bar{B}^0_s \rightarrow \eta _c K^+ K^-\), \(\bar{B}^0 \rightarrow \eta _c \pi ^+ \pi ^-\), \(\bar{B}^0 \rightarrow \eta _c K^+ K^-\), \(\bar{B}^0 \rightarrow \eta _c \pi ^0 \eta \), \(B^- \rightarrow \eta _c K^0 K^-\) and \(B^- \rightarrow \eta _c \pi ^- \eta \) are predicted. Comparison is made with the limited experimental information available and other theoretical calcualtions. Further comparison of these results with coming LHCb measurements will be very valuable to make progress in our understanding of the nature of the low lying scalar mesons, \(f_0(500), f_0(980)\) and \(a_0(980)\).     

$$\Lambda _b \rightarrow \pi ^- (D_s^-) \Lambda _c(2595),~\pi ^- (D_s^-) \Lambda _c(2625)$$ decays and $$DN,~D^*N$$DN,D∗N molecular components

From the perspective that \(\Lambda _c(2595)\) and \(\Lambda _c(2625)\) are dynamically generated resonances from the \(DN,~D^*N\) interaction and coupled channels, we have evaluated the rates for \(\Lambda _b \rightarrow \pi ^- \Lambda _c(2595)\) and \(\Lambda _b \rightarrow \pi ^- \Lambda _c(2625)\) up to a global unknown factor that allows us to calculate the ratio of rates and compare with experiment, where good agreement is found. Similarly, we can also make predictions for the ratio of rates of the, yet unknown, decays of \(\Lambda _b \rightarrow D_s^- \Lambda _c(2595)\) and \(\Lambda _b \rightarrow D_s^- \Lambda _c(2625)\) and make estimates for their individual branching fractions.     

Phase Transition and Uniqueness of Levelset Percolation

The main purpose of this paper is to introduce and establish basic results of a natural extension of the classical Boolean percolation model (also known as the Gilbert disc model). We replace the balls of that model by a positive non-increasing attenuation function \(l:(0,\infty ) \rightarrow [0,\infty )\) to create the random field \(\Psi (y)=\sum _{x\in \eta }l(|x-y|),\) where \(\eta \) is a homogeneous Poisson process in \({\mathbb {R}}^d.\) The field \(\Psi \) is then a random potential field with infinite range dependencies whenever the support of the function l is unbounded. In particular, we study the level sets \(\Psi _{\ge h}(y)\) containing the points \(y\in {\mathbb {R}}^d\) such that \(\Psi (y)\ge h.\) In the case where l has unbounded support, we give, for any \(d\ge 2,\) a necessary and sufficient condition on l for \(\Psi _{\ge h}(y)\) to have a percolative phase transition as a function of h. We also prove that when l is continuous then so is \(\Psi \) almost surely. Moreover, in this case and for \(d=2,\) we prove uniqueness of the infinite component of \(\Psi _{\ge h}\) when such exists, and we also show that the so-called percolation function is continuous below the critical value \(h_c\).     

Observational constraints on the jerk parameter with the data of the Hubble parameter

We study the accelerated expansion phase of the universe by using the kinematic approach. In particular, the deceleration parameter q is parametrized in a model-independent way. Considering a generalized parametrization for q, we first obtain the jerk parameter j (a dimensionless third time derivative of the scale factor) and then confront it with cosmic observations. We use the latest observational dataset of the Hubble parameter H(z) consisting of 41 data points in the redshift range of \(0.07 \le z \le 2.36\), larger than the redshift range that covered by the Type Ia supernova. We also acquire the current values of the deceleration parameter \(q_0\), jerk parameter \(j_0\) and transition redshift \(z_t\) (at which the expansion of the universe switches from being decelerated to accelerated) with \(1\sigma \) errors (\(68.3\%\) confidence level). As a result, it is demonstrate that the universe is indeed undergoing an accelerated expansion phase following the decelerated one. This is consistent with the present observations. Moreover, we find the departure for the present model from the standard \(\Lambda \)CDM model according to the evolution of j. Furthermore, the evolution of the normalized Hubble parameter is shown for the present model and it is compared with the dataset of H(z).     

Light deflection and Gauss–Bonnet theorem: definition of total deflection angle and its applications

In this paper, we re-examine the light deflection in the Schwarzschild and the Schwarzschild–de Sitter spacetime. First, supposing a static and spherically symmetric spacetime, we propose the definition of the total deflection angle \(\alpha \) of the light ray by constructing a quadrilateral \(\varSigma ^4\) on the optical reference geometry \({\mathscr {M}}^\mathrm{opt}\) determined by the optical metric \(\bar{g}_{ij}\). On the basis of the definition of the total deflection angle \(\alpha \) and the Gauss–Bonnet theorem, we derive two formulas to calculate the total deflection angle \(\alpha \); (1) the angular formula that uses four angles determined on the optical reference geometry \({\mathscr {M}}^\mathrm{opt}\) or the curved \((r, \phi )\) subspace \({\mathscr {M}}^\mathrm{sub}\) being a slice of constant time t and (2) the integral formula on the optical reference geometry \({\mathscr {M}}^\mathrm{opt}\) which is the areal integral of the Gaussian curvature K in the area of a quadrilateral \(\varSigma ^4\) and the line integral of the geodesic curvature \(\kappa _g\) along the curve \(C_{\varGamma }\). As the curve \(C_{\varGamma }\), we introduce the unperturbed reference line that is the null geodesic \(\varGamma \) on the background spacetime such as the Minkowski or the de Sitter spacetime, and is obtained by projecting \(\varGamma \) vertically onto the curved \((r, \phi )\) subspace \({\mathscr {M}}^\mathrm{sub}\). We demonstrate that the two formulas give the same total deflection angle \(\alpha \) for the Schwarzschild and the Schwarzschild–de Sitter spacetime. In particular, in the Schwarzschild case, the result coincides with Epstein–Shapiro’s formula when the source S and the receiver R of the light ray are located at infinity. In addition, in the Schwarzschild–de Sitter case, there appear order \({\mathscr {O}}(\varLambda m)\) terms in addition to the Schwarzschild-like part, while order \({\mathscr {O}}(\varLambda )\) terms disappear.     

The Local Limit of the Uniform Spanning Tree on Dense Graphs

Let G be a connected graph in which almost all vertices have linear degrees and let \(\mathcal {T}\) be a uniform spanning tree of G. For any fixed rooted tree F of height r we compute the asymptotic density of vertices v for which the r-ball around v in \(\mathcal {T}\) is isomorphic to F. We deduce from this that if \(\{G_n\}\) is a sequence of such graphs converging to a graphon W, then the uniform spanning tree of \(G_n\) locally converges to a multi-type branching process defined in terms of W. As an application, we prove that in a graph with linear minimum degree, with high probability, the density of leaves in a uniform spanning tree is at least \(e^{-1}-\mathsf {o}(1)\), the density of vertices of degree 2 is at most \(e^{-1}+\mathsf {o}(1)\) and the density of vertices of degree \(k\geqslant 3\) is at most \({(k-2)^{k-2} \over (k-1)! e^{k-2}} + \mathsf {o}(1)\). These bounds are sharp.     

Strong decay of $$\Lambda _c(2940)$$ as a 2 P state in the $$\Lambda _c$$Λc family

Considering the mass, parity and \(D^0 p\) decay mode, we tentatively assign the \(\Lambda _c(2940)\) as the \(P-\)wave states with one radial excitation. Then, via studying the strong decay behavior of the \(\Lambda _c(2940)\) within the \(^3P_0\) model, we obtain that the total decay widths of the \(\Lambda _{c1}(\frac{1}{2}^-,2P)\) and \(\Lambda _{c1}(\frac{3}{2}^-,2P)\) states are 16.27 and 25.39 MeV, respectively. Compared with the experimental total width \(27.7^{+8.2}_{-6.0}\pm 0.9^{+5.2}_{-10.4}~\mathrm {MeV}\) measured by LHCb Collaboration, both assignments are allowed, and the \(J^P=\frac{3}{2}^-\) assignment is more favorable. Other \(\lambda \)-mode \(\Sigma _c(2P)\) states are also investigated, which are most likely to be narrow states and have good potential to be observed in future experiments.     

Higher Spin Dirac Operators Between Spaces of Simplicial Monogenics in Two Vector Variables

The higher spin Dirac operator \(\mathcal{Q}_{k,l}\) acting on functions taking values in an irreducible representation space for \(\mathfrak{so}(m)\) with highest weight \((k+\frac{1}{2},l+\frac{1}{2},\frac{1}{2},\ldots,\frac{1}{2})\), with k, l?∈?\(\mathbb{N}\) and \(k\geqslant l\), is constructed. The structure of the kernel space containing homogeneous polynomial solutions is then also studied.     

Kaonic production of $ \Lambda$(1405) off deuteron target in chiral dynamics

The K^--induced production of \( \Lambda\)(1405) is investigated in K ^- d \( \rightarrow\) \( \pi\) \( \Sigma\) n reactions based on coupled-channels chiral dynamics, in order to discuss the resonance position of the \( \Lambda\)(1405) in the \( \bar{{K}}\) N channel. We find that the K ^- d \( \rightarrow\) \( \Lambda\)(1405)n process favors the production of \( \Lambda\)(1405) initiated by the \( \bar{{K}}\) N channel. The present approach indicates that the \( \Lambda\)(1405) -resonance position is 1420MeV rather than 1405MeV in the \( \pi\) \( \Sigma\) invariant-mass spectra of K ^- d \( \rightarrow\) \( \pi\) \( \Sigma\) n reactions. This is consistent with an observed spectrum of the K ^- d \( \rightarrow\) \( \pi^{{+}}_{}\) \( \Sigma^{{-}}_{}\) n with 686-844MeV/c incident K^- by bubble chamber experiments done in the 70s. Our model also reproduces the measured \( \Lambda\)(1405) production cross-section.     

Graph-Counting Polynomials for Oriented Graphs

If \(\mathcal{F}\) is a set of subgraphs F of a finite graph E we define a graph-counting polynomial \(p_\mathcal{F}(z)=\sum _{F\in \mathcal{F}}z^{|F|}\) In the present note we consider oriented graphs and discuss some cases where \(\mathcal{F}\) consists of unbranched subgraphs E. We find several situations where something can be said about the location of the zeros of \(p_\mathcal{F}\).     

Holography of massive M2-brane theory: non-linear extension

We investigate the gauge/gravity duality between the \(\mathcal{N} = 6\) mass-deformed ABJM theory with \(\hbox {U}_k(N)\times \hbox {U}_{-k}(N)\) gauge symmetry and the 11-dimensional supergravity on LLM geometries with SO(2,1)\(\times \)SO(4)/\({\mathbb {Z}}_k\) \(\times \)SO(4)/\({\mathbb {Z}}_k\) isometry, in terms of a KK holography, which involves quadratic order field redefinitions. We establish the quadratic order KK mappings for various gauge invariant fields in order to obtain the canonical 4-dimensional gravity equations of motion and to reduce the LLM solutions to an asymptotically AdS\(_4\) gravity solutions. The non-linearity of the KK maps indicates that we can observe the true purpose of the non-linear KK holography of the LLM solutions. We read the vacuum expectation value of conformal dimension two operator from the asymptotically AdS\(_4\) gravity solutions. For the LLM solutions which are represented by square-shaped Young diagrams, we compare the vacuum expectation value obtained from the holographic procedure with the result obtained from the field theory, which is given by \(\langle \mathcal{O}^{(\Delta =2)}\rangle =\sqrt{k}N^{\frac{3}{2}}f_{(\Delta =2)}+\mathcal{O}(N)\), where \(f_{\Delta }\) is independent of N. Based on this result, we examine the gauge/gravity duality in the large N limit and finite k. We also show that the vacuum expectation values of the massive KK graviton modes are vanishing as expected by the supersymmetry.     

On the Local Equivalence Between the Canonical and the Microcanonical Ensembles for Quantum Spin Systems

We study a quantum spin system on the d-dimensional hypercubic lattice \(\Lambda \) with \(N=L^d\) sites with periodic boundary conditions. We take an arbitrary translation invariant short-ranged Hamiltonian. For this system, we consider both the canonical ensemble with inverse temperature \(\beta _0\) and the microcanonical ensemble with the corresponding energy \(U_N(\beta _0)\). For an arbitrary self-adjoint operator \(\hat{A}\) whose support is contained in a hypercubic block B inside \(\Lambda \), we prove that the expectation values of \(\hat{A}\) with respect to these two ensembles are close to each other for large N provided that \(\beta _0\) is sufficiently small and the number of sites in B is \(o(N^{1/2})\). This establishes the equivalence of ensembles on the level of local states in a large but finite system. The result is essentially that of Brandao and Cramer (here restricted to the case of the canonical and the microcanonical ensembles), but we prove improved estimates in an elementary manner. We also review and prove standard results on the thermodynamic limits of thermodynamic functions and the equivalence of ensembles in terms of thermodynamic functions. The present paper assumes only elementary knowledge on quantum statistical mechanics and quantum spin systems.     

Equilibration in the Kac Model Using the GTW Metric $$d_2$$

We use the Fourier based Gabetta–Toscani–Wennberg metric \(d_2\) to study the rate of convergence to equilibrium for the Kac model in 1 dimension. We take the initial velocity distribution of the particles to be a Borel probability measure \(\mu \) on \(\mathbb {R}^n\) that is symmetric in all its variables, has mean \(\vec {0}\) and finite second moment. Let \(\mu _t(dv)\) denote the Kac-evolved distribution at time t, and let \(R_\mu \) be the angular average of \(\mu \). We give an upper bound to \(d_2(\mu _t, R_\mu )\) of the form \(\min \left\{ B e^{-\frac{4 \lambda _1}{n+3}t}, d_2(\mu ,R_\mu )\right\} ,\) where \(\lambda _1 = \frac{n+2}{2(n-1)}\) is the gap of the Kac model in \(L^2\) and B depends only on the second moment of \(\mu \). We also construct a family of Schwartz probability densities \(\{f_0^{(n)}: \mathbb {R}^n\rightarrow \mathbb {R}\}\) with finite second moments that shows practically no decrease in \(d_2(f_0(t), R_{f_0})\) for time at least \(\frac{1}{2\lambda }\) with \(\lambda \) the rate of the Kac operator. We also present a propagation of chaos result for the partially thermostated Kac model in Tossounian and Vaidyanathan (J Math Phys 56(8):083301, 2015).     

First-principle calculations of structural,electronic, optical,elastic and thermal properties of $$\hbox {MgXAs}_{2}$$ ($$\hbox {X}=\hbox {Si}, \hbox {Ge}$$X=Si,Ge) compounds

First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite \(\hbox {MgXAs}_{2}\) (\(\hbox {X}=\hbox {Si}, \hbox {Ge}\)) have been performed within the density functional theory (DFT) using the full-potential linearized augmented plane wave (FP-LAPW) method. The obtained equilibrium structural parameters are in good agreement with the available experimental data and theoretical results. The calculated band structures reveal a direct energy band gap for the interested compounds. The predicted band gaps using the modified Becke–Johnson (mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic parameters namely, \(C_{11}\), \(C_{12}\), \(C_{13}\), \(C_{33}\), \(C_{44}\) and \(C_{66 }\) are evaluated. The effects of temperature and pressure on some macroscopic properties of \(\hbox {MgSiAs}_{2}\) and \(\hbox {MgGeAs}_{2}\) are predicted using the quasiharmonic Debye model in which the lattice vibrations are taken into account.