Analysis of the Molecules Structure and Vertical Electron Affinity of Organic Gas Impact on Electric Strength

It is necessary to find an efficient selection method to pre-analyze the gas electric strength from the perspective of molecule structure and the properties for finding the alternative gases to sulphur hexafluoride （SF6）. As the properties of gas are determined by the gas molecule structure, the research on the relationship between the gas molecule structure and the electric strength can contribute to the gas pre-screening and new gas development. In this paper, we calculated the vertical electron affinity, molecule orbits distribution and orbits energy of gas molecules by the means of density functional theory （DFT） for the typical structures of organic gases and compared their electric strengths. By this method, we find part of the key properties of the molecule which are related to the electric strength, including the vertical electron affinity, the lowest unoccupied molecule orbit （LUMO） energy, molecule orbits distribution and negativeion system energy. We also listed some molecule groups such as unsaturated carbons double bonds （C=C） and carbonitrile bonds （C=N） which have high electric strength theoretically by this method.

First Step in Dissociation Process in the Gas Phase for Small Molecules with Neutral Atoms: Application with the Even-Odd Rule and a Specific Periodic Table for Organic and Inorganic Atoms

Dissociations in the gas phase of small molecules have been intensively studied and dissociation energies of various gases are available in reference works. Configurations of compounds before and after the dissociation are usually known, but local charges are not defined. Building on the even-odd rule, the topic of a series of previous articles by the same author, the objective of this paper is to show how it can be used to give electronic rules for dissociations in gases. To this end, a specific periodic table is created and used. The rules are applied to a selection of more than 30 common molecules, showing that the even-odd rule and its consequences are useful in explaining the phenomenon of dissociation in gases.

Basic Steps in Chemical Dissociation of Gaseous Molecules Using an Even-Odd Rule, a Specifically Adapted Periodic Table and a Covalent Bonding Rule

When writing equations of chemical dissociation, students and scholars are taught two fundamental rules to balance the equation. On both sides of the equation, the types of elements and their quantity are conserved, as well as the global electrical charge. This paper introduces additional methods during dissociation of gaseous compounds, to precisely describe how electrical charges locally move and how bonding structures are modified. Specific rules revolving around electrons pairs displacements are developed and applied to about 150 dissociations of small gaseous molecules using atoms from the three first rows of the periodic table. Results obtained tend to demonstrate the relevance of these tools for chemists.

Adsorption Regularity and Characteristics of sp^3-Hybridized Gas Molecules on Anatase TiO_2(101) Surface

We report the anatase titanium dioxide （101） surface adsorption of sp3-hybridized gas molecules, including NH3, 1-12 0 and CH4, using first-principles plane-wave ultrasoft pseudopotential based on the density functional theory. The results show that it is much easier for a surface with oxygen vacancies to adsorb gas molecules than it is for a surface without oxygen vacancies. The main factor affecting adsorption stability and energy is the polarizability of molecules, and adsorption is induced by surface oxygen vacancies of the negatively charged center. The analyses of state densities and charge population show that charge transfer occurs at the molecule surface upon adsorption and that the number of transferred charge reduces in the order of N, 0 and C. Moreover, the adsorption method is chemical adsorption, and adsorption stability decreases in the order of NH3, tt2 0 and CH4. Analyses of absorption and reflectance spectra reveal that after absorbed CH4 and H2 O, compared with the surface with oxygen vacancy, the optical properties of materials surface, including its absorption coefficients and reflectivity index, have slight changes, however, absorption coefficient and reflectivity would greatly increase after NH3 adsorption. These findings illustrate that anatase titanium dioxide （101） surface is extremely sensitive to NH3.

Variation of microbiological and small molecule metabolite profiles of Nuodeng ham during ripening by high-throughput sequencing and GC-TOF-MS

The internal microbial diversity and small molecular metabolites of Nuodeng ham in different processing years(the first,second and third year sample)were analyzed by high-throughput sequencing technology and gas chromatography-time of flight mass spectrography(GC-TOF-MS)to study the effects of microorganisms and small molecular metabolites on the quality of ham in different processing years.The results showed that the dominant bacteria phyla of Nuodeng ham in different processing years were Proteobacteria and Firmicutes,the dominant fungi phyla were Ascomycota and Basidiomycota,while Staphylococcus and Aspergillus were the dominant bacteria and fungi of Nuodeng ham,respectively.Totally,252 kinds of small molecular metabolites were identified from Nuodeng ham in different processing years,and 12 different metabolites were screened through multivariate statistical analysis.Further metabolic pathway analysis showed that 23 metabolic pathways were related to ham fermentation,of which 8 metabolic pathways had significant effects on ham fermentation(Impact>0.01,P<0.05).The content of L-proline,phenyllactic acid,L-lysine,carnosine,taurine,D-proline,betaine and creatine were significantly positively correlated with the relative abundance of Staphylococcus and Serratia,but negatively correlated with the relative abundance of Halomonas,Aspergillus and Yamadazyma.

Covalent Bonds Creation between Gas and Liquid Phase Change: Compatibility with Covalent and Even-Odd Rules Based on a “Specific Periodic Table for Liquids”

A decrease in temperature will eventually turn a gas into liquid and then into a solid. Each of these phase change shows a higher degree in cohesion of molecules. While it is usually admitted that molecules in solids form additional connections, the cohesion of molecules in liquids is usually explained by changes in kinetics of molecules. Given that the density of a solid is nearly the same than that of a liquid, the present paper assumes a different stand and considers that connections between molecules must be similar in liquids and in solids. The difference between gas, in which molecules are entirely loose, and liquid, is therefore the presence of an additional connection between gaseous molecules. This paper describes how and where these connections are built with the help of a few rules and a “specific periodic table for liquids”. The coherence of this approach is reinforced by its capacity to explain phase change of forty well-known molecules containing inorganic and organic elements.

Saturated absorption spectroscopy of buffergas-cooled Barium monofluoride molecules

We report an experimental investigation on the Doppler-free saturated absorption spectroscopy of buffer-gas-cooled Barium monofluoride(BaF)molecules in a 4 K cryogenic cell.The obtained spectra with a resolution of 19 MHz,much smaller than previously observed in absorption spectroscopy,clearly resolve the hyperfine transitions.Moreover,we use these high-resolution spectra to fit the hyperfine splittings of excited A(v=0)state and find the hyperfine splitting of the laser-cooling-relevant A^(2)Π_(1/2)(v=0,J=1/2,+)state is about 18 MHz,much higher than the previous theoretically predicted value.This provides important missing information for laser cooling of BaF molecules.

Theoretical calculation on permeation of gas molecules through crystalline poly(p-xylylene)(PPX) films

Molecular mechanics(MM) and the gradually reduced size(GRS) techniques were used to construct the crystalline poly-p-xylylene(PPX) films,including PPX N,PPX C and PPX D.The corresponding chain-end area of crystalline PPX films provides enough free volumes for adsorbing and transferring gas molecules.Then,the permeable properties of gases were calculated using Grand Canonical Monte Carlo(GCMC),NVT-Molecular Dynamics(MD) and cluster analysis methods.The calculated diffusion coefficients are in the same order of magnitude over a range of temperatures and pressures.And there is no permeation property of gases in the inner part of the crystalline PPX films.

Calculation of vibrational energy transition rates in acoustic relaxation processes for excitable gas molecules

To research the correlation between vibrational energy transition rates and acoustic relaxation processes in excitable gases, the vibrational relaxation theory provided by Tanczos [J. Chem. Phy3. 25, 439 （1956）] is applied to calculate the energy transition rates of Vibrational- Vibrational （V-V） and Vibrational-Translational （V-T） energy transfer in gas mixtures. The results of calculation for the multi-relaxation processes in various gas mixtures, consisting of carbon dioxide, methane, chlorine, nitrogen, and oxygen at room temperature, demonstrate that the acoustic energy stagnated in every vibrational mode is coupled with each other through V-V energy exchanges. The vibrational excitation energy will relax through the V-T de-excitation path of the lowest mode because of its fastest V-T transition rate, resulting in that only one absorption peak can be measured for most of excitable gas mixtures. Thus, an effective model is provided to analyze how the vibrational energy transition rates affect the characteristics of acoustic relaxation processes and acoustic propagation in excitable gas mixtures.

How the Units That Quantify Both the Gas Constant R and the Boltzmann Constant kB Link the Temperature Dependence of Gas Volume with the Temperature Dependence of Entropy

This study uses the PΔV term in the ideal gas equation PΔV = nRΔT to show how the 1-degree temperature increase that expands the occupied volume of a gas by ΔV against constant pressure P also causes the system to increase its entropy by ΔS. As the volume available to a gas sample increases, the locations for disordered molecular relocation also increase. The causal agent linking a volume increase ΔV and an entropy increase ΔS is absolute temperature T measured in kelvin units. Since a volume increase is empirically observable while an increase in randomized molecular disorder is not, a per-kelvin increase in gas volume provides a method for estimating entropy increase. Both volume and entropy are extensive variables dependent upon the number of molecules in the system. Both are deemed to be at their absolute minima at the absolute zero of temperature. This study provides an insight into how a per-kelvin temperature increase causes both a linear increase in gas volume and a linear increase in gas entropy. When people talk about randomized disorder without specifying absolute temperature and molecule-count for the system, they are discussing a concept other than thermodynamic entropy.

Sniffing Bacteria with a Carbon-Dot Artificial Nose

Continuous,real-time monitoring and identification of bacteria through detection of microbially emitted volatile molecules are highly sought albeit elusive goals.We introduce an artificial nose for sensing and distinguishing vapor molecules,based upon recording the capacitance of interdigitated electrodes(IDEs)coated with carbon dots(C-dots)exhibiting different polarities.Exposure of the C-dot-IDEs to volatile molecules induced rapid capacitance changes that were intimately dependent upon the polarities of both gas molecules and the electrode-deposited C-dots.We deciphered the mechanism of capacitance transformations,specifically substitution of electrode-adsorbed water by gas molecules,with concomitant changes in capacitance related to both the polarity and dielectric constants of the vapor molecules tested.The C-dot-IDE gas sensor exhibited excellent selectivity,aided by application of machine learning algorithms.The capacitive C-dot-IDE sensor was employed to continuously monitor microbial proliferation,discriminating among bacteria through detection of distinctive“volatile compound fingerprint”for each bacterial species.The C-dot-IDE platform is robust,reusable,readily assembled from inexpensive building blocks and constitutes a versatile and powerful vehicle for gas sensing in general,bacterial monitoring in particular.

Polaron, molecule and pairing in one-dimensional spin-l/2 Fermi gas with an attractive Delta-function interaction

Using solutions of the discrete Bethe ansatz equations, we study in detail the quantum impurity problem of a spin-down fermion immersed into a fully ploarized spin-up Fermi sea with weak attrac- tion. We prove that this impurity fermion in the one-dimensional （1D） fermionic medium behaves like a polaron for weak attraction. However, as the attraction grows, the spin-down fermion binds with one spin-up fermion from the fully-polarized medium to form a tightly bound molecule. Thus it is seen that the system undergos a crossover from a mean field polaron-like nature into a mixture of excess fermions and a bosonic molecule as the attraction changes from weak attraction into strong attraction. This polaron-molecule crossover is universal in 1D many-body systems of interacting fermions. In a thermodynamic limit, we further study the relationship between the Fredholm equa- tions for the 1D spin-l/2 Fermi gas with weakly repulsive and attractive delta-function interactions.

A periodic DFT study on adsorption of small molecules(CH4,CO,H2O,H2S,NH3)on the WO3(001) surface-supported Au

Gas molecules(such as CH4,CO,H2O,H2S,NH_3)adsorption on the pure and Au-doped WO3(001)surface have been studied by Density functional theory calculations with generalized gradient approximation.Based on the the calculation of adsorption energy,we found the most stable adsorption site for gas molecules by comparing the adsorption energies of different gas molecules on the WO3(001)surface.We have also compared the adsorption energy of five different gas molecules on the WO3(001)surface,our calculation results show that when the five kinds of gases are adsorbed on the pure WO3(001)surface,the order of the surface adsorption energy is CO>H2S>CH4>H2O>NH3.And the results show that NH3 is the most easily adsorbed gas among the other four gases adsorbed on the surface of pure WO3(001)surface.We also calculated the five different gases on the Au-doped WO3(001)surface.The order of adsorption energy was found to be different from the previous calculation:CO>CH4>H2S>H2O>NH3.These results provide a new route for the potential applications of Au-doped WO3 in gas molecules adsorption.

Efimov Superchemistry： Quantum Dynamical Theory for Coherent Atom-Trimer Conversion in a Repulsive Atomic Bose-Einstein Condensate

We show that by making a generalized atom-molecule dark state, coherent creation of triatomic molecules can be enhanced in a repulsive atomic Bose-Einstein condensate. The dynamics of heteronuclear trimer creation is significantly different from the homonuclear case and further enhancement can be realized by controlling its chemical reaction channels. The possibility of manipulating atom-trimer conversion provides an appealing research area for current coherent matter-wave optics.

Experimental Study of Single and Double Electron Detachment Cross Sections for Cl^- in Collision with He

Single-electron detachment （SED） and double-electron detachment （DED） for chlorine negative ions in collision with helium are investigated in the energy region of 5-30 keV （SED） and 5-19 ke V （DED） by growth rate method, respectively. Experimental data from this work are compared with the previous reported data, and a general discussion is given.

Generation of Coherent Trimers from Bose-Condensed Atoms via a Generalized Stimulated Raman Adiabatic Passage

We propose to use a generalized technique of stimulated Raman adiabatic passage to create an atom-molecule dark state that permits the enhanced coherent creation of triatomic molecules in a repulsive atomic Bose-Einstein condensate. As an interesting comparison, the similar cases of creating heteronuclear （bosonic or fermionic） trimers are also briefly discussed.

Real-time decay of fluorinated fullerene molecules on Cu（001） surface controlled by initial coverage

In this study, the evolution of C60F18 molecules on a Cu（001） surface was studied by means of scanning tunneling microscopy and density functional theory calculations. The results showed that fluorinated fuUerenes （tortoise-shaped polar C60F18） decay on Cu（001） surfaces by a step-by-step detachment of F atoms from the C60 cage. The most favorable adsorption configuration was realized when the F atoms of C60F18 pointed towards the Cu surface and six F atoms were detached from it. The results also showed that a further decay of C60F12 molecules strongly depended on the initial C60F18 coverage. The detached F atoms initially formed a two-dimensional （2D） gas phase which then slowly transformed into F-induced surface structures. The degree of contact between the C60F12 molecules and the Cu（001） surface depended on the density of the 2D gas phase. Hence, the life-time of fluorinated fullerenes was determined by the density of the 2D gas phase, which was affected by the formation of new F-induced structures and the decay of C60F12 molecules.

Recent deveolpment of multifunctional responsive gas-releasing nanoplatforms for tumor therapeutic application

Gas therapy(GT)exhibits great potential for clinical application due to its high therapeutic efficiency,low systemic side effects,and biosafety,thereinto,a multifunctional nanoplatform is generally needed for controllable gas release and precise delivery to tumor tissue.In this review,the recent development of multifunctional nanoplatforms for efficient tumor delivery of stimuliresponsive gas-releasing molecules(GRMs),which could be triggered by either exogenous physical or endogenous tumor microenvironment(TME)is summarized.The reported therapeutic gas molecules,including oxygen(O_(2)),hydrogen sulfide(H_(2)S),nitric oxide(NO),hydrogen(H_(2)),and carbon monoxide(CO),etc.,could directly influence or change the pathological status.Additionally,abundant nanocarriers have been employed for gas delivery into cancer region,such as mesoporous silica nanoparticles(MSNs),metal-organic frameworks(MOFs),two-dimensional(2D)nanomaterials,and liposomes,as well as nonnanocarriers including inorganic and organic nanoparticles.In the end,the outlooks of current challenges of GT and GRMs delivery nanoplatforms as well as the prospects of future clinical applications are proposed.

Study on terahertz spectra of SO_2 and H_2S

The spectral characteristics of air pollution gas sulfur dioxide and hydrogen sulfide has been studied experimentally and theo-retically in the range of 0.2-2.6 THz. The gases absorption spectra of sulfur dioxide and hydrogen sulfide, as measured by terahertz Time-Domain Spectroscopy (THz-TDS) technique, show equi-spaced absorption peaks. The peak intervals are varied for different gas and may relate with the molecule structures and rotation modes. We have calculated the intervals of rotational transition frequency according to the gases molecule structure and the rotational modes. The results are consistent with experimental results which confirm the suggestion that the absorption is coming from the molecular rotational transition. The study suggests a technique to detect air pollutants by THz-TDS and the rotational modes of gas molecules.

Onset of cavitation by the strong tension spike from a tube-arrest apparatus

Our earlier paper has identified a wave of Type 1 that is the pressure wave generated in the liquid-filled glass tube through the tube-arrest method by pulling and arresting the tube,when cavitation is prohibited. If cavitation is produced,a wave of Type 2 generally appears. The present paper takes the transition between wave types as indication of cavitation onset,and looks for a liquid parameter which controls the onset. One such an attempt shows the concentration of a dissolved gas in the liquid is the controlling factor with the result that the threshold of cavitation onset decreases with the increase of the concentration. Then a specially designed experiment reveals that possibly the mobility of the gas molecules (and also that of the liquid molecules) transiently affects the threshold so as to induce a large rise and fall in time of hours. The threshold finally settles down to some stable value under atmospheric pressure.