Optimal allocation model of port emergency resources based on the improved multi-objective particle swarm algorithm and TOPSIS method.

The busy maritime traffic and occurrence of ship accidents have led to a growing recognition of the necessity to maritime emergency resources allocation. The port emergency resource allocation is of significant importance for the maritime safety. This paper presents an optimized allocation model for port emergency resources based on the improved multi-objective particle swarm optimization (IMOPSO).

[Prediction of PM Concentration in Dry Bulk Ports Using a Combined Deep Learning Model Considering Feature Meteorological Factors].

Accurate prediction of PM concentration is important for effectively managing PM exposure and mitigating health and economic risks posed to humans in dry bulk ports. However, accurately capturing the time-series nonlinear variation characteristics of PM concentration is challenging owing to the specific intensity of port operation activities and the influence of meteorological factors. To address such challenges, a novel combined deep learning model （CLAF） was proposed, merging cascaded convolutional neural networks （CNN）, long short-term memory （LSTM）, and an attention mechanism （AM）.

Trinuclear and Tetranuclear Ruthenium Carbonyl Nitrosyls: Oxidation of a Carbonyl Ligand by an Adjacent Nitrosyl Ligand.

Trinuclear and tetranuclear ruthenium carbonyls of the types Ru(CO)(NO), Ru(N)(CO)(NO), Ru(N)(CO), Ru(N)(CO)(NCO), Ru(CO)(NCO)(NO), Ru(N)(CO)(NO), Ru(N)(CO)(NCO), and Ru(N)(CO) related to species observed experimentally in the chemistry of Ru(CO)(µ-NO) have been investigated using density functional theory. In all cases, the experimentally observed structures have been found to be low-energy structures. The low-energy trinuclear structures typically have a central strongly bent Ru-Ru-Ru chain with terminal CO groups and bridging nitrosyl, isocyanate, and/or nitride ligands across the end of the chain.

Tris(Butadiene) Compounds versus Butadiene Oligomerization in Second-Row Transition Metal Chemistry: Effects of Increased Ligand Fields.

The geometries, energetics, and preferred spin states of the second-row transition metal tris(butadiene) complexes (CH)M (M = Zr-Pd) and their isomers, including the experimentally known very stable molybdenum derivative (CH)Mo, have been examined by density functional theory. Such low-energy structures are found to have low-spin singlet and doublet spin states in contrast to the corresponding derivatives of the first-row transition metals. The three butadiene ligands in the lowest-energy (CH)M structures of the late second-row transition metals couple to form a CH ligand that binds to the central metal atom as a hexahapto ligand for M = Pd but as an octahapto ligand for M = Rh and Ru.

Time-Frequency Analysis of Particulate Matter (PM) Concentration in Dry Bulk Ports Using the Hilbert-Huang Transform.

To analyze the time-frequency characteristics of the particulate matter (PM) concentration, data series measured at dry bulk ports were used to determine the contribution of various factors during different periods to the PM concentration level so as to support the formulation of air quality improvement plans around port areas. In this study, the Hilbert-Huang transform (HHT) method was used to analyze the time-frequency characteristics of the PM concentration data series measured at three different sites at the Xinglong Port of Zhenjiang, China, over three months. The HHT method consists of two main stages, namely, empirical mode decomposition (EMD) and Hilbert spectrum analysis (HSA), where the EMD technique is used to pre-process the HSA in order to determine the intrinsic mode function (IMF) components of the raw data series.

The crucial roles of guest water in a biocompatible coordination network in the catalytic ring-opening polymerization of cyclic esters: a new mechanistic perspective.

The ring-opening polymerization (ROP) of cyclic esters/carbonates is a crucial approach for the synthesis of biocompatible and biodegradable polyesters. Even though numerous efficient ROP catalysts have been well established, their toxicity heavily limits the biomedical applications of polyester products. To solve the toxicity issues relating to ROP catalysts, we report herein a biocompatible coordination network, CZU-1, consisting of Zn(μ-O)(COO) secondary building units (SBUs), biomedicine-relevant organic linkers and guest water, which demonstrates high potential for use in the catalytic ROP synthesis of biomedicine-applicable polyesters.

Recombinant virus-like particles presenting IL-33 successfully modify the tumor microenvironment and facilitate antitumor immunity in a model of breast cancer.

Recently, interleukin (IL)-33 has been closely associated with a variety of clinical cancers. IL-33 presents both protumorigenic, and less frequently, antitumorigenic functions depending on disease conditions. IL-33 signaling appears to be a possible target for the treatment of applicable tumor diseases.

Combined immunization against TGF-β1 enhances HPV16 E7-specific vaccine-elicited antitumour immunity in mice with grafted TC-1 tumours.

Therapeutic vaccine appears to be a potential approach for the treatment of human papillomavirus (HPV)-associated tumours, but its efficacy can be dampened by immunosuppressive factors such as transforming growth factor (TGF)-β1. We sought to investigate whether active immunity against TGF-β1 enhances the anti-tumour immunity elicited by an HPV16 E7-specific vaccine that we developed previously. In this study, virus-like particles of hepatitis B virus core antigen were used as vaccine carriers to deliver either TGF-β1 B cell epitopes or E7 cytotoxic T-lymphocyte epitope.

Synergy effects of Polyinosinic-polycytidylic acid, CpG oligodeoxynucleotide, and cationic peptides to adjuvant HPV E7 epitope vaccine through preventive and therapeutic immunization in a TC-1 grafted mouse model.

Cross-talk by pattern recognition receptors may facilitate the maturation of dendritic cells and fine tune the immune response. Thus, the inclusion of ligands agonistic to multiple receptors in a vaccine formula may be an effective strategy to elicit robust antitumor cellular immunity. We tested the adjuvant effects and possible synergy of CpG (CpG oligodeoxynucleotide), Poly I:C (polyinosinic-polycytidylic acid) and the cationic peptide Cramp (cathelicidin-related antimicrobial peptide) formulated in a DOTAP (1,2-dioleoyl-3-trimethylammonium-propane) liposomal HPV E7 epitope vaccine on a TC-1 grafted mouse model.

Exogenous murine antimicrobial peptide CRAMP significantly exacerbates Ovalbumin-induced airway inflammation but ameliorates oxazolone-induced intestinal colitis in BALB/c mice.

Cathelicidin has been reported to be multifunctional. The current study aimed to investigate the influences of exogenous cathelicidin-related antimicrobial peptide (CRAMP) on inflammatory responses in different disease models. In OVA-induced allergic airway inflammation, CRAMP significantly enhanced the infiltration of inflammatory cells and accumulation of proinflammatory Th2 cytokine IL-13 and IL-33 in bronchial alveolar lavage fluid (BALF), exacerbated lung tissue inflammation and airway goblet cell hyperplasia, and elevated OVA-specific IgE level in serum.

A mixed-valence metallogrid [CoCo] with an unusual electronic structure and single-ion-magnet characterization.

The reaction of the multisite coordination ligand (HL) with Co(Ac)·4HO in the absence of any base affords a homometallic tetranuclear mixed-valence complex, [Co(L)(CHCO)(CHOH)]·EtO (1). This mixed-valence metallogrid [Co(L)(CHCO) (CHOH)]·EtO (1) has been theoretically and experimentally analyzed to assign the valence and spin state in the form of trans-[Co-Co-Co-Co]. HF-EPR reveals the presence of axial anisotropy (D = -34.

A copper-based layered coordination polymer: synthesis, magnetic properties and electrochemical performance in supercapacitors.

A copper-based layered coordination polymer ([Cu(hmt)(tfbdc)(H2O)]; hmt = hexamethylenetetramine, tfbdc = 2,3,5,6-tetrafluoroterephthalate; Cu-LCP) has been synthesized, and it has been structurally and magnetically characterized. The Cu-LCP shows ferromagnetic interactions between the adjacent copper(II) ions. Density functional theory calculations on the special model of Cu-LCP support the occurrence of ferromagnetic interactions.

How Small Can a Catenane Be?

Catenanes are playing an increasingly important role in supramolecular chemistry. In attempting to identify the minimum number of carbon atoms in a viable catenane, the B3LYP, BP86, M06-2X, MM3, and MM4 methods were applied to study representative [2]catenane models, which consist of two mechanically interlocked saturated n-cycloalkanes ([CnH2n]2). The structures, energy variations, and electron density differences vary nearly monotonically from n = 18 to 11.

Molybdenum-molybdenum multiple bonding in homoleptic molybdenum carbonyls: comparison with their chromium analogues.

The binuclear molybdenum carbonyls Mo(2)(CO)(n) (n = 11, 10, 9, 8) have been studied by density functional theory using the BP86 and MPW1PW91 functionals. The lowest energy Mo(2)(CO)(11) structure is a singly bridged singlet structure with a Mo-Mo single bond. This structure is essentially thermoneutral toward dissociation into Mo(CO)(6) + Mo(CO)(5), suggesting limited viability similar to the analogous Cr(2)(CO)(11).

Heptahapticity in binuclear (cycloheptatrienyl)molybdenum carbonyl derivatives: the interplay between ring hapticity/planarity and metal-metal multiple bonding.

Theoretical studies on the binuclear (cycloheptatrienyl)molybdenum carbonyl complexes [(C(7)H(7))(2)Mo(2)(CO)(n)] (n=6, 5, 4, 3, 2, 1, 0) indicate structures with fully bonded heptahapto eta(7)-C(7)H(7) rings and four or fewer carbonyl groups to be energetically competitive. This is in striking contrast to the corresponding chromium derivatives. The lowest energy of such a structure for [(eta(7)-C(7)H(7))(2)Mo(2)(CO)(4)] is a singlet unbridged structure with a formal Mo--Mo single bond with a length of approximately 3.

Binuclear homoleptic rhodium carbonyls: structures, energetics, and vibrational spectra.

The binuclear homoleptic rhodium carbonyls Rh2(CO)n (n = 8, 7, 6, 5) have been examined theoretically. Three energetically low-lying equilibrium structures of Rh2(CO)8 were found, i.e.

Perfluorinated polycyclic aromatic hydrocarbons: anthracene, phenanthrene, pyrene, tetracene, chrysene, and triphenylene.

The properties of perfluoroanthracene (1-C(14)F(10)), perfluorophenanthrene (2-C(14)F(10)), perfluoropyrene (C(16)F(10)), perfluorotetracene (1-C(18)F(12)), perfluorochrysene (2-C(18)F(12)), and perfluorotriphenylene (3-C(18)F(12)) and their radical anions have been studied using density functional theory (DFT). Three measures of neutral-anion energy separations reported in this work are the adiabatic electron affinity (EA(ad)), the vertical electron affinity (EA(vert)), and the vertical detachment energy (VDE). The vibrational frequencies of these perfluoro PAHs and their radical anions are also examined.

Homoleptic Carbonyls of the Second-Row Transition Metals: Evaluation of Hartree-Fock and Density Functional Theory Methods.

The homoleptic mono- and multinuclear carbonyls for Mo, Tc, Ru, and Rh, namely, Mo(CO)6, Ru(CO)5, Tc2(CO)10, Ru3(CO)12, Rh4(CO)12, and Rh6(CO)16, are investigated theoretically by the Hartree-Fock method and three density functional theory (DFT) methods, i.e., BP86, B3LYP, and MPW1PW91, along with the SDD ECP basis sets.

Perfluoroadamantane and its negative ion.

As a general rule, saturated hydrocarbons are unable to bind an electron, i.e., their electron affinities are negative, but the corresponding perfluorinated molecules can have significant electron affinities, especially in the case of branched and ring systems.

The Perfluoroadamantyl Radicals C10F15 and Their Anions.

The optimized geometries, electron affinities, and harmonic vibrational frequencies of perfluoroadamantyl radicals (C10F15) have been obtained using four carefully calibrated density functional theory methods in conjunction with diffuse function augmented double-ζ plus polarization (DZP++) basis sets. There are two C10F15 isomers with close energies. With the DZP++ B3LYP method, the C3v isomer (1-C10F15) lies energetically above the Cs isomer (2-C10F15) by 0.

Further Study of Very Close Nonbonded Cu(I)-Cu(I) Contacts. Molecular Structure of a New Compound and Density Functional Theory Calculations.

A new compound containing a Cu(I)-Cu(I) unit with a short internuclear distance, 2.453(1) Å, is reported. The question of whether such a short distance justifies the postulation of a metal-metal bond is addressed using density functional theory (DFT).

Preparation, Molecular and Electronic Structures, and Magnetic Properties of Face-Sharing Bioctahedral Titanium(III) Compounds: [PPh(4)][Ti(2)(&mgr;-Cl)(3)Cl(4)(PR(3))(2)].

Reduction of TiCl(4) with 1 equiv of HSnBu(3) followed by addition of [PPh(4)]Cl and then PR(3) leads to two new dinuclear titanium(III) compounds, [PPh(4)][Ti(2)(&mgr;-Cl)(3)Cl(4)(PR(3))(2)] (R = Et and R(3) = Me(2)Ph), both of which contain an anion with the face-sharing bioctahedral type structure. Their crystal structures are reported. [PPh(4)][Ti(2)(&mgr;-Cl)(3)Cl(4)(PEt(3))(2)].

Theoretical Study of Electronic Structures and Spectra of Chalcogenido Complexes of Molybdenum, trans-Mo(Q)(2)(PH(3))(4) (Q = O, S, Se, Te).

Electronic structures of the title complexes have been studied using quantum chemical computations by different methods. It is shown that the results of Xalpha calculations agree well with expectations from classical ligand-field theory, but both are far from being in agreement with the results given by ab initio calculations. The HOMO in the ab initio Hartree-Fock molecular orbital diagrams of all these complexes is a chalcogen p(pi) lone pair orbital rather than the metal nonbonding d(xy)() orbital previously proposed.