Performance analysis of a threshold-based discrete-time queue using maximum entropy

The provision of guaranteed QoS for various Internet traffic types has become a challenging problem for researchers. New Internet applications, mostly multimedia-based, require differentiated treatments under certain QoS constraints. Due to a rapid increase in these new services, Internet routers are facing serious traffic congestion problems. This paper presents an approximate analytical performance model in a discrete-time queue, based on closed form expressions using queue threshold, to control the congestion caused by the bursty Internet traffic. The methodology of maximum entropy (ME) has been used to characterize closed form expressions for the state and blocking probabilities. A discrete-time GGeo/GGeo/1/{N₁, N₂} censored queue with finite capacity, N₂, external compound Bernoulli traffic process and generalised geometric transmission times under a first come first serve (FCFS) rule and arrival first (AF) buffer management policy has been used for the solution process. To satisfy the low delay along with high throughput, a threshold, N₁, has been incorporated to slow the arrival process from mean arrival rate λ₁ to λ₂ once the instantaneous queue length has been reached, otherwise the source operates normally. This creates an implicit feedback from the queue to the arrival process. The system can be potentially used as a model for congestion control based on the Random Early Detection (RED) mechanism. Typical numerical experiments have been included to show the credibility of ME solution against simulation for various performance measures and to demonstrate the performance evaluation of the proposed analytical model.     

On decidability of monadic logic of order over the naturals extended by monadic predicates

A fundamental result of Büchi states that the set of monadic second-order formulas true in the structure (Nat,  <) is decidable. A natural question is: what monadic predicates (sets) can be added to (Nat,  <) while preserving decidability? Elgot and Rabin found many interesting predicates P for which the monadic theory of 〈Nat, <,  P〉 is decidable. The Elgot and Rabin automata theoretical method has been generalized and sharpened over the years and their results were extended to a variety of unary predicates. We give a sufficient and necessary model-theoretical condition for the decidability of the monadic theory of (Nat, <, P₁, … , P_n).We reformulate this condition in an algebraic framework and show that a sufficient condition proposed previously by O. Carton and W.Thomas is actually necessary. A crucial argument in the proof is that monadic second-order logic has the selection and the uniformization properties over the extensions of (Nat, <) by monadic predicates. We provide a self-contained proof of this result.     

Arylhydrazone derivatives of naproxen as new analgesic and anti-inflammatory agents: Design,synthesis and molecular docking studies

A series of new arylidenehydrazone derivatives of naproxen were synthesized and evaluated for their analgesic and anti-inflammatory activities. Some of the synthesized analogues showed comparable activities when compared against naproxen for their analgesic and anti-inflammatory properties. 2-(6-methoxy-2-naphthyl)-N′-[(pyridine-4-yl)methylene]propanoic acid hydrazide 4j was found to be the most active analgesic agent. 2-(6-methoxy-2-naphthyl)-N′-[4-nitrobenzylidene]propanoic acid hydrazide 4g showed highest anti-inflammatory activity in comparison to the naproxen. Molecular modeling study of the synthesized compounds suggested that the designed molecules were well located and bound to the COX-1 and COX-2 active sites. Compound 4g showed the highest selectivity for COX-2 (R_{COX-2/COX-1 =} 1.94) and higher affinity rather than naproxen in COX-2 active site (R_{COX-2/naproxen =} 1.28). Moreover, the structural analyses confirmed that the E-ap rotamer is the preferred structure for the arylidenehydrazone derivatives.     

Consensus scoring model for the molecular docking study of mTOR kinase inhibitor

The discovery of mammalian target of rapamycin (mTOR) kinase inhibitors has always been a research hotspot of antitumor drugs. Consensus scoring used in the docking study of mTOR kinase inhibitors usually improves hit rate of virtual screening. Herein, we attempt to build a series of consensus scoring models based on a set of the common scoring functions. In this paper, twenty-five kinds of mTOR inhibitors (16 clinical candidate compounds and 9 promising preclinical compounds) are carefully collected, and selected for the molecular docking study used by the Glide docking programs within the standard precise (SP) mode. The predicted poses of these ligands are saved, and revaluated by twenty-six available scoring functions, respectively. Subsequently, consensus scoring models are trained based on the obtained rescoring results by the partial least squares (PLS) method, and validated by Leave-one-out (LOO) method. In addition, three kinds of ligand efficiency indices (BEI, SEI, and LLE) instead of pIC₅₀ as the activity could greatly improve the statistical quality of build models. Two best calculated models 10 and 22 using the same BEI indice have following statistical parameters, respectively: for model 10, training set R² = 0.767, Q² = 0.647, RMSE = 0.024, and for test set R² = 0.932, RMSE = 0.026; for model 22, raining set R² = 0.790, Q² = 0.627, RMSE = 0.023, and for test set R² = 0.955, RMSE = 0.020. These two consensus scoring model would be used for the docking virtual screening of novel mTOR inhibitors.     

Modal analysis and modified cascade neural networks in identification of geometrical parameters of circular arches

A hybrid computational system, composed of the finite element method (FEM) and cascade neural network system (CNNs), is applied to the identification of three geometrical parameters of elastic arches, i.e. span l, height f and cross-sectional thickness h. FEM is used in the direct (forward) analysis, which corresponds to the mapping α = {l, f, h} → {ω_j}, where: α – vector of control parameters, ω_j – arch eigenfrequencies. The reverse analysis is related to the identification procedure in which the reverse mapping is performed {ω_j} → {α_i}. For the identification purposes a recurrent, three level CNNs of structure (D^k-H^k-1)_s was formulated, where: k – recurrence step, s = I, II, III-levels of cascade system. The Semi-Bayesian approach is introduced for the design of CNNs applying the MML Maximum Marginal Likelihood) criterion. The computation of hyperparameters is performed by means of the Bayesian procedure evidence. The numerical analysis proves a great numerical efficiency of the proposed hybrid approach for both the perfect (noiseless) values of eigenfrequencies and noisy ones simulated by an added artificial noise.     

Computing Modular Invariants of p-groups

Let V be a finite dimensional representation of a p -group, G, over a field,k , of characteristic p. We show that there exists a choice of basis and monomial order for which the ring of invariants, k [ V ]^G, has a finite SAGBI basis. We describe two algorithms for constructing a generating set for k [ V ] G. We use these methods to analyse k [2V₃ ]^U₃where U₃is the p -Sylow subgroup ofGL₃ (F_p) and 2 V₃is the sum of two copies of the canonical representation. We give a generating set for k [2 V₃]^U₃forp =  3 and prove that the invariants fail to be Cohen–Macaulay forp >  2. We also give a minimal generating set for k [mV₂ ]^Z / pwere V₂is the two-dimensional indecomposable representation of the cyclic group Z / p.     

Fabrication and characterization of a thermal switch

The development of a thermal switch based on arrays of liquid–metal micro-droplets is presented. Prototype thermal switches are assembled from a silicon substrate on which is deposited an array of 1600 30-μm liquid–metal micro-droplets. The liquid–metal micro-droplet array makes and breaks contact with a second bare silicon substrate. A gap between the two silicon substrates is filled with either air at 760 Torr, air at of 0.5 Torr or xenon at 760 Torr. Heat transfer and thermal resistance across the thermal switches are measured for “on” (make contact) and “off” (break contact) conditions using guard-heated calorimetry. The figure of merit for a thermal switch, the ratio of “off” state thermal resistance over “on” state thermal resistance, R_off/R_on, is 129 ± 43 for a xenon-filled thermal switch that opens 100 μm and 60 ± 17 for an 0.5 Torr air-filled thermal switch that opens 25 μm. These thermal resistance ratios are shown to be markedly higher than values of R_off/R_on for a thermal switch based on contact between polished silicon surfaces. Transient temperature measurements for the liquid–metal micro-droplet switches indicate thermal switching times of less than 100 ms. Switch lifetimes are found to exceed one-million cycles.     

Designing of potential inhibitors against Staphylococcus aureus sortase A: Combined analogue and structure based approach with in vitro validation

Staphylococcus aureus sortase A is an attractive target of Gram-positive bacteria that plays a crucial role in anchoring of surface proteins to peptidoglycan present in bacterial cell wall. Inhibiting sortase A is an elementary and essential effort in preventing the pathogenesis. In this context, in silico virtual screening of in-house database was performed using ligand based pharmacophore model as a filter. The developed pharmacophore model AAHR 11 consists of two acceptors, one hydrophobic and one ring aromatic feature. Top ranked molecule KKR1 was docked into the active site of the target. After profound analysis, it was analyzed and optimized based on the observations from its binding pose orientation. Upgraded version of KKR1 was KKR2 and has improved docking score, binding interactions and best fit in the binding pocket. KKR1 along with KKR2 were further validated using 100 ns molecular dynamic studies. Both KKR1 and KKR2 contain Indole-thiazolidine moiety and were synthesized. The disk diffusion assay has good initial results (ZI of KKR1, KKR2 were 24, 38 mm at 10 μg/mL and ZI of Ampicillin was 22 at 10 μg/mL) and calculated MICs of the molecules (KKR1 5.56 ± 0.28 μg/mL, KKR2 1.32 ± 0.12 μg/mL, Ampicillin 8 ± 1.1 μg/mL) were in good agreement with standard drug Ampicillin. KKR1 has shown IC₅₀ of 1.23 ± 0.14 μM whereas the optimized lead molecule KKR2 show IC₅₀ of 0.008 ± 0.07 μM. Results from in silico were validated by in vitro studies and proved that indole-thiazolidine molecules would be useful for future development as lead molecules against S. aureus sortase A.     

A DFT study on the physical adsorption of cyclophosphamide derivatives on the surface of fullerene C60 nanocage

The physical sorption of a series of cyclophosphamide drug derivatives with formula

where x = 2, X = F (2), Cl (3), Br (4); x = 3, X = F (5), Cl (6), Br (7) and x = 4, X = F (8), Cl (9), Br (10) on the surface of fullerene C₆₀ was studied using density functional theory (DFT) at B3LYP and B3PW91 levels. The most negative binding energies obtained using the B3LYP approach and corrected for geometrical BSSE and dispersion energies (gCP-D3-ΔE_binding) were measured for compounds 8 (among isolated drugs) and 13 (among complexes). The dipole moments of isolated drugs were obtained close to those of their complexes with C₆₀ (∼4.0–5.5 Debye) indicating their hydrophililic nature that is an appropriate property appealing for drug delivery in biological media. The adsorption of all drugs on the surface of fullerene was endergonic with all of the ΔG_adsorption > 0. The ΔH_adsorption values at B3PW91 level were only negative for complexes 14–16 indicating their exothermic adsorption nature. The HOMO–LUMO band gaps of complexes 11–19 were about 2.7 eV and are comparable with the gap in C₆₀ but are much smaller than the gaps in isolated drugs 2–10 (6.5–8.0 eV) reflecting the increase in electrical conductivities upon complexation. The QTAIM data supported the covalent character of the C–O, C–N and N–H bonds, the intermediate character of PO, P–O and P–N bonds while the electrostatic nature of PO…C(fullerene) interactions. According to the gCP-D3-ΔE_binding binding energies and ΔH_adsorption values at B3LYP level, it seems that the complexes 12 and 13 can be the most promising prodrug + carrier delivery systems.

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Tuning the push–pull configuration for efficient second-order nonlinear optical properties in some chalcone derivatives

Using the density functional theory methods, we effectively tune the second-order nonlinear optical (NLO) properties in some chalcone derivatives. Various unique push–pull configurations are used to efficiently enhance the intramolecular charge transfer process over the designed derivatives, which result in significantly larger amplitudes of the first hyperpolarizability as compared to their parent molecule. The ground state molecular geometries have been optimized using B3LYP/6-311G** level of theory. A variety of methods including B3LYP, CAM-B3LYP, PBE0, M06, BHandHLYP and MP2 are tested with 6-311G** basis set to calculate the first hyperpolarizability of parent system 1. The results of M06 are found closer to highly correlated MP2 method, which has been selected to calculate static and frequency dependent first hyperpolarizability amplitudes of all selected systems. At M06/6-311G** level of theory, the permanent electronic dipole moment (μ_tot), polarizability (α₀) and static first hyperpolarizability (β_tot) amplitudes for parent system 1 are found to be 5.139 Debye, 274 a. u. and 24.22 × 10⁻³⁰ esu, respectively. These amplitudes have been significantly enhanced in designed derivatives 2 and 3. More importantly, the (β_tot) amplitudes of systems 2 and 3 mount to 75.78 × 10⁻³⁰ and 128.51 × 10⁻³⁰ esu, respectively, which are about 3 times and 5 times larger than that of their parent system 1. Additionally, we have extended the structure-NLO property relationship to several newly synthesized chalcone derivatives. Interestingly, the amplitudes of dynamic frequency dependent hyperpolarizability μβ_ω (SHG) are also significantly larger having values of 366.72 × 10⁻⁴⁸, 856.32 × 10⁻⁴⁸ and 1913.46 × 10⁻⁴⁸ esu for systems 1–3, respectively, at 1400 nm of incident laser wavelength. The dispersion behavior over a wide range of change in wavelength has also been studied adopting a range of wavelength from 1907 to 544 nm. Thus, the present work realizes the potential of designed derivatives as efficient NLO-phores for modern NLO applications.     

Mason: morphological simplification

The traditional rounding and filleting morphological filters are biased. Hence, as r grows, the rounding R_r (S) of S shrinks and the filleting F_r (S) grows. A shape S is r-regular when R_r (S) = F_r (S) = S. The combinations F_r (R_r (S)) and R_r (F_r (S)) produce nearly r-regular shapes, but retain a bias: F_r (R_r (S)) is usually smaller than S and R_r (F_r (S)) is larger. To overcome this bias, we propose a new filter, called Mason. The r-mortar M_r (S) of S is F_r (S)–R_r (S), and the stability of a point P with respect to S is the smallest value of r for which P belongs to M_r (S). Stability provides important information about the shape’s imbedding that cannot be obtained through traditional topological or differential analysis tools. F_r (R_r (S)) and R_r (F_r (S)) only affect space in M_r (S). For each maximally connected component of M_r (S), Mason performs either F_r (R_r (S)) or R_r (F_r (S)), choosing the combination that alters the smallest portion of that component. Hence, Mason acts symmetrically on the shape and on its complement. Its output is guaranteed to have a smaller symmetric difference with the original shape than that of either combination F_r (R_r (S)) or R_r (F_r (S)). Many previously proposed shape simplification algorithms were focused on reducing the combinatorial storage or processing costs of a shape at the expense of the smoothness and regularity or altered the shape in regular portions that did not exhibit any high frequency complexity. Mason is the first shape simplification operator that is independent of the particular representation and offers the advantage of preserving portions of the boundary of S that are regular at the desired scale.     

Stereoelectronic interaction effects on the conformational properties of hydrogen peroxide and its analogues containing S and Se atoms: An ab initio,hybrid-DFT study and NBO analysis

Ab initio molecular orbital (MP2/6-311+G**//MP2/6-31G+G**) and hybrid-density functional theory (B3LYP/6-311+G**//MP2/6-311+G**) methods and NBO analysis were used to study the stereoelectronic interaction effects on the conformational properties of hydrogen peroxide (1), hydrogen disulfide (2) and hydrogen diselenide (3). The results showed that the Gibbs free energy difference (G_T − G_S) values at 298.15 K and 1 atm between the skew (S) and trans (T) conformations (ΔG_T–S) increase from compound 1 to compound 2 but decrease from compound 2 to compound 3. The C conformations of compounds 1–3 are less stable than their S and T conformations. Based on these results, the racemization processes of the axial symmetrical (C₂ symmetry) conformations of compounds 1–3 take place via their T conformations. Based on the optimized ground state geometries using the MP2/6-311+G** level of theory, the NBO analysis of donor–acceptor (bond–antibond) interactions revealed that the stabilization (resonance) energy associated with LP₂M2 → σ*_M3-H4 electronic delocalization for the S conformations of compounds 1–3 are 1.35, 5.94 and 4.68 kcal mol⁻¹, respectively. There is excellent agreement between the variations of the calculated ΔG_T–S and stabilization (resonance) energies associated with LP₂M2→σ*_M3-H4 electronic delocalization for the S conformations of compounds 1–3. The correlations between resonance energies, orbital integrals, dipole moments, bond orders, structural parameters and conformational behaviors of compounds 1–3 have been investigated. Test were made of complete basis set methods (CBS-QB3, CBS-4 and CBS-Q), the first two gave results essentially indistinguishable from those we used, but the CBS-Q results were in disagreement with experimental and other theoretical results.     

Aviation emission inventory development and analysis

An up to date and accurate aviation emission inventory is a prerequisite for any detailed analysis of aviation emission impact on greenhouse gases and local air quality around airports. In this paper we present an aviation emission inventory using real time air traffic trajectory data. The reported inventory is in the form of a 4D database which provides resolution of 1° × 1° × 1000 ft for temporal and spatial emission analysis. The inventory is for an ongoing period of six months starting from October 2008 for Australian Airspace.In this study we show 6 months of data, with 492,936 flights (inbound, outbound and over flying). These flights used about 2515.83 kt of fuel and emitted 114.59 kt of HC, 200.95 kt of CO, 45.92 kt of NO_x, 7929.89 kt of CO₂, and 2.11 kt of SO_x. From the spatial analysis of emissions data, we found that the CO₂ concentration in some parts of Australia is much higher than other parts, especially in some major cities. The emission results also show that NO_x emission of aviation may have a significant impact on the ozone layer in the upper troposphere, but not in the stratosphere.It is expected that with the availability of this real time aviation emission database, environmental analysts and aviation experts will have an indispensable source of information for making timely decisions regarding expansion of runways, building new airports, applying route charges based on environmentally congested airways, and restructuring air traffic flow to achieve sustainable air traffic growth.     

Composing Power Series Over a Finite Ring in Essentially Linear Time

Fix a finite commutative ringR. Letuandvbe power series overR, withv(0) = 0. This paper presents an algorithm that computes the firstnterms of the compositionu(v), given the firstnterms ofuandv, inn^1 + o(1)ring operations. The algorithm is very fast in practice whenRhas small characteristic.     

Theoretical characterization and design of highly efficient iridium (III) complexes bearing guanidinate ancillary ligand

A density functional theory/time-depended density functional theory was used to investigate the synthesized guanidinate-based iridium(III) complex [(ppy)₂Ir{(NⁱPr)₂C(NPh₂)}] (1) and two designed derivatives (2 and 3) to determine the influences of different cyclometalated ligands on photophysical properties. Except the conventional discussions on geometric relaxations, absorption and emission properties, many relevant parameters, including spin-orbital coupling (SOC) matrix elements, zero-field-splitting parameters, radiative rate constants (k_r) and so on were quantitatively evaluated. The results reveal that the replacement of the pyridine ring in the 2-phenylpyridine ligand with different diazole rings cannot only enlarge the frontier molecular orbital energy gaps, resulting in a blue-shift of the absorption spectra for 2 and 3, but also enhance the absorption intensity of 3 in the lower-energy region. Furthermore, it is intriguing to note that the photoluminescence quantum efficiency (Φ_PL) of 3 is significantly higher than that of 1. This can be explained by its large SOC value <T₁|H_SO|S_n> (n = 3–4) and large transition electric dipole moment (μ_S3), which could significantly contribute to a larger k_r. Besides, compared with 1, the higher emitting energy (E_T1) and smaller <S₀|H_SO|T₁>² value for 3 may lead to a smaller non-radiative decay rate. Additionally, the detailed results also indicate that compared to 1 with pyridine ring, 3 with imidazole ring performs a better hole injection ability. Therefore, the designed complex 3 can be expected as a promising candidate for highly efficient guanidinate-based phosphorescence emitter for OLEDs applications.     

Computational assessment of several hydrogen-free high energy compounds

Tetrazino-tetrazine-tetraoxide (TTTO) is an attractive high energy compound, but unfortunately, it is not yet experimentally synthesized so far. Isomerization of TTTO leads to its five isomers, bond-separation energies were empolyed to compare the global stability of six compounds, it is found that isomer 1 has the highest bond-separation energy (1204.6 kJ/mol), compared with TTTO (1151.2 kJ/mol); thermodynamic properties of six compounds were theoretically calculated, including standard formation enthalpies (solid and gaseous), standard fusion enthalpies, standard vaporation enthalpies, standard sublimation enthalpies, lattice energies and normal melting points, normal boiling points; their detonation performances were also computed, including detonation heat (Q, cal/g), detonation velocity (D, km/s), detonation pressure (P, GPa) and impact sensitivity (h₅₀, cm), compared with TTTO (Q = 1311.01 J/g, D = 9.228 km/s, P = 40.556 GPa, h₅₀ = 12.7 cm), isomer 5 exhibites better detonation performances (Q = 1523.74 J/g, D = 9.389 km/s, P = 41.329 GPa, h₅₀ =  28.4 cm).     

On identifying codes that are robust against edge changes

Assume that G = (V, E) is an undirected graph, and C ⊆ V. For every v ∈ V, denote I_r(G; v) = {u ∈ C: d(u,v) ≤ r}, where d(u,v) denotes the number of edges on any shortest path from u to v in G. If all the sets I_r(G; v) for v ∈ V are pairwise different, and none of them is the empty set, the code C is called r-identifying. The motivation for identifying codes comes, for instance, from finding faulty processors in multiprocessor systems or from location detection in emergency sensor networks. The underlying architecture is modelled by a graph. We study various types of identifying codes that are robust against six natural changes in the graph; known or unknown edge deletions, additions or both. Our focus is on the radius r = 1. We show that in the infinite square grid the optimal density of a 1-identifying code that is robust against one unknown edge deletion is 1/2 and the optimal density of a 1-identifying code that is robust against one unknown edge addition equals 3/4 in the infinite hexagonal mesh. Moreover, although it is shown that all six problems are in general different, we prove that in the binary hypercube there are cases where five of the six problems coincide.