Electrostatic surface trap for cold polar molecules on a chip

We propose a simple scheme for trapping cold polar molecules in low-field seeking states on the surface of a chip by using a grounded metal plate and two finite-length charged wires that half embanked in an insulating substrate, calculate the electric field distributions generated by our charged-wire layout in free space and the corresponding Stark potentials for ND3 molecules, and analyze the dependence of the trapping center position on the geometric parameters. Moreover, the loading and trapping processes of cold ND3 molecules are studied by using the Monte Carlo method. Our study shows that the loading efficiency of the trap scheme can reach 11.5%, and the corresponding temperature of the trapped cold molecules is about 26.4 mK.

Combination of multiple tools for surface manipulation of polar molecules

A scheme of surface manipulation and control of polar molecules is proposed, which combines three tools of electrostatic velocity filtering, bunching, and storing. In the scheme, a slow molecular beam is produced from an effusive beam by surface velocity filtering. Then the velocity spread of the slow molecular beam is compressed by a buncher consisting of a series of electrodes. Following that the molecular beam with a narrow velocity spread is stored in a storage ring. Using ND3 molecule as a tester, the feasibility of our scheme is analyzed theoretically and verified via numerical simulations that cover all three manipulation processes. The results show that cold molecular samples can be prepared from a thermal gas reservoir and stored in the storage ring with more than 10 round trips. Our combined scheme facilitates the production and manipulation of polar molecules, offering new opportunities for basic research and intriguing applications such as quantum information science and cold collisions.

EFFECT OF ELECTROSTATIC RESISTANCE ON THE SHUTTLE OF MICRORESONATOR

To improve the performance and reliability of microelectromechanical system＇s devices, it is necessary to understand the effect of friction which exists in the majority of microelectromechanical systems （MEMS） with a large ratio of surface area to their volume. The model of electrostatic tangential force of the shuttle in laterally driven comb microresonator is established based on the rule of energy conservation. The effects of microscale, surface roughness, applied voltage, and micro asperities or dents or holes formed in fabrication are investigated, and the electrostatic resistance between two charged moving plates is analyzed. The analytic results are coincident well with those of ANSYS simulation. It is found that the electrostatic resistance becomes high as the increase of the ratio of the shuttle width to the gap between moving plates and the relative surface roughness or the increment of the applied voltage.

Predictive and Comparative Study of Chromatographic Retention Index for 75 Chloronaphthalene Congeners

Chloronaphthalenes （PCNs, polychlorinated naphthalenes） are a group of persistent environmental pollutants. In the present study, geometrical optimization and electrostatic potential calculations have been performed for all 75 PCNs at the HF/6-31G^＊ level of theory. A number of statistic based parameters have been extracted. Linear relationships between gas-chromatographic retention index （RI） of 62 PCNs in a non-polar column （DB-5） and the structural descriptors have been established by stepwise multiple regression technique. The result shows that two quantities derived from electrostatic potential on molecular surface, ∑Vs- and σ＋^2, together with the number of chlorine （ NCl ） and the energy of the highest occupied molecular orbital （EHOMO） can be well used to express the quantitative structure-retention relationship （QSRR） of PCNs. Predictive capability of the model has been demonstrated by leave-one-out cross-validation with the cross-validated correlation coefficient （Rcv^2） of 0.997, and further compared with the results from similar researches published recently. Furthermore, when splitting the 62 PCNs into training and validation sets in the ratio of 2：1, a similar treatment yields an equation of almost equal statistical quality and very similar regression coefficients, validating the robustness and prediction capability of our model. The QSRR model established may provide a new powerful method for predicting chromatographic properties of polychlorinated naphthalenes.

Theoretical Studies on the Hydrogen Bonds of Different Position Action Mechanisms of Thymine with Uracil

In this research, the hydrogen bonds Y···H-X （X = C, N; Y = N, O） of thymine and uracil have been theoretically studied. The results show that hydrogen bond leads to bond length elongation and stretches the frequency red-shift of N-H···Y. Meanwhile, the C-H···O bonds shorten and stretch the frequency blue-shift. They all belong to traditional hydrogen bonds. The intermolecular charge transfer caused by the intermolecular hyperconjugation s＊（N–H） → n（Y） and intramolecular charge redistribution by intramolecular hyperconjugation σ（C-H） →σ＊（C-N） play important roles in the formation of hydrogen bonds. According to thejudgment standards proposed by Bader and Popelier, these hydrogen bonds have typical electron density topological properties. Electrostatic surface potential （ESP） is a useful physicochemical property of a molecule that provides insights into inter- and intramolecular associations, as well as the prediction of likely sites of electrophilic and nucleophilic metabolic attack.

An innovative rhein-matrine cocrystal: Synthesis, characterization,formation mechanism and pharmacokinetic study

Rhein(Rhe), an anthraquinone derivative, exhibits excellent anti-inflammatory effects and other pharmacological activities, but its clinical application remains limited due to poor solubility. The present work aims at the improvement of solubility and oral bioavailability of Rhe through cocrystal formation. For this purpose, Rhe and matrine(Mat) were selected as pharmaceutical ingredient(API) and cocrystal former(CCF), respectively, and the Rhe-Mat cocrystal was synthesized and characterized by single crystal X-ray diffraction(SXRD), powder X-ray diffraction(PXRD), thermogravimetric analysis(TGA), differential scanning calorimetry(DSC). The formation mechanism of Rhe-Mat cocrystal was elucidated by molecular surface electrostatic potential(MSEP). It is worth mentioning that the 50-fold increment of dissolution in vitro was observed in pure water in the form of Rhe-Mat cocrystal. Furthermore, the in vivo studies revealed that Rhe-Mat cocrystal indicated the faster absorption rate and the higher peak blood concentration than the pure Rhe. Hence, it can be concluded that current study successfully improved the solubility and oral bioavailability of Rhe.

Removal of ammonium ion from water by Na-rich birnessite:Performance and mechanisms

Na-rich birnessite（NRB） was synthesized by a simple synthesis method and used as a high-efficiency adsorbent for the removal of ammonium ion（NH＋4） from aqueous solution.In order to demonstrate the adsorption performance of the synthesized material,the effects of contact time,pH,initial ammonium ion concentration,and temperature were investigated.Adsorption kinetics showed that the adsorption behavior followed the pseudo second-order kinetic model.The equilibrium adsorption data were fitted to Langmuir and Freundlich adsorption models and the model parameters were evaluated.The monolayer adsorption capacity of the adsorbent,as obtained from the Langmuir isotherm,was 22.61 mg NH＋4-N/g at283 K.Thermodynamic analyses showed that the adsorption was spontaneous and that it was also a physisorption process.Our data revealed that the higher NH＋4adsorption capacity could be primarily attributed to the water absorption process and electrostatic interaction.Particularly,the high surface hydroxyl-content of NRB enables strong interactions with ammonium ion.The results obtained in this study illustrate that the NRB is expected to be an effective and economically viable adsorbent for ammonium ion removal from aqueous system.

Sulfur speciation defined subcellular localization of coumarin derivatives:Correlation of structural relationship to biological behaviors

Targeted-delivery is of great importance to molecular probes and drugs for cell biology study. Herein we reported 11 sulfur-containing coumarins as cell imaging probes. Different sulfur speciation of the 4 representative coumarins SC1-SC4 renders them significantly different subcellular localizations and cellular uptake pathways： SC1 containing thioether group located in lysosomes, while sulfoxide and sulfone compounds SC2 and SC3 distributed in the whole cell. Furthermore, the cationic sulfonium containing compound SC4 was internalized by clathrin-mediated endocytosis and localized at mitochondria. By analyzing the molecular parameters of all 11 coumarins, we found that different sulfur speciation affected their lipophilicity and electrostatic surface potential. These two key factors play roles in altering biological behaviors of the coumarins. The results revealed the importance of sulfur speciation on the physicochemical properties and thus subcellular localization of bioprobes. This is useful for designing new functional bioprobes.