Search Results (5)

As an alternative to the traditional polymeric-based system, it is now possible to use an in situ forming system that is based on small molecules. Borneol was used as matrix formation in this study. While triacetin was incorporated into the formulation for prolonging the drug release. The objective of this study is to understand the initial period of the solvent exchange mechanism at the molecular level, which would provide a basis for explaining the matrix formation and drug release phenomena. The evaluation of basic physical properties, matrix formation, in vitro drug release, and molecular dynamics (MD) simulation of borneol-based in situ forming matrixes (ISM) was conducted in this study. The proportion of triacetin was found to determine the increase in density and viscosity. The density value was found to be related to viscosity which could be used for the purpose of prediction. Slow self-assembly of ISM upon the addition of triacetin was associated with higher viscosity and lower surface tension. This phenomenon enabled the regulation of solvent exchange and led to sustaining the drug release. In MD simulation using AMBER Tools, the free movement of the drug and the rapid approach to equilibrium of both solvent and water molecule in a solvent exchange mechanism in borneol-free ISM was observed, supporting that sustained release would not occur. Water infiltration was slowed down and NMP movement was restricted by the addition of borneol and triacetin. In addition, the increased proportion of triacetin promoted the diminished down of all substances’ movement because of the viscosity. The diffusion constant of relevant molecules decreased with the addition of borneol and/or triacetin. Although the addition of triacetin tended to slow down the solvent exchange and molecular movement from computation modelling results, it may not guarantee to imply the best drug release control. The Low triacetin-incorporated (5%) borneol-based ISM showed the highest ability to sustain the drug release due to its self-assembly and has proper solvent exchange. MD simulation addressed the details of the mechanism at the beginning of the process. Therefore, both MD and classical methods contribute to a clearer understanding of solvent exchange from the molecular to macroscopic level and from the first nanosecond of the formulation contact with water to the 10-day of drug release. These would be beneficial for subsequent research and development efforts in small molecule-based in situ forming systems. Full article

Electron ionization of a genetically important nucleobase, adenine, was investigated from threshold to 500 eV using crossed electron beam–effusive molecular beam geometry and time-of-flight mass spectrometry. We measured the complete set of absolute partial cross sections for adenine using the relative flow technique (RFT) up to an electron energy of 500 eV. Normalization to absolute values was performed using electron ionization cross sections for argon and the vapor pressure data of adenine. The total cross sections obtained by summing the partial cross sections were compared with the existing theoretical and experimental data. The appearance energies of various fragment ions were also measured and compared with the reported data. The prominence of ions with mass (HCN)_n⁺ (n = 1 to 5) indicated a possible pathway to form adenine in the interstellar medium through aggregation of HCN units. Analysis of the partial cross sections for various groups of fragment ions as a function of electron energy was found to give insights into their composition. Full article

We are interested in quantum calculations of polarization transfer (PT) rates due to collisions of the SiO molecule with the electrons. We determine the inelastic PT rates associated to the transitions: X ${}^1{\mathrm{\Sigma }}^{+}$→${}^3\mathrm{\Pi }$; X ${}^1{\mathrm{\Sigma }}^{+}$→${}^3{\mathrm{\Sigma }}^{+}$; X ${}^1{\mathrm{\Sigma }}^{+}$→${}^3\Delta$; X ${}^1{\mathrm{\Sigma }}^{+}$→${}^3{\mathrm{\Sigma }}^{-}$. In addition, we calculate the elastic PT rates due to rotational transitions inside the electronic state X ${}^1{\mathrm{\Sigma }}^{+}$ which are related to observed astronomical SiO MASERs. Our PT rates are obtained through linear combination of excitation rates previously calculated for SiO-electron collisions. The calculations are performed on a collision energy grid large enough to ensure converged state-to-state rates for temperatures ranging from 1000 to 10,000 K for inelastic rates and from 5 to 5000 K for elastic rates. The dependence of the inelastic rates on temperatures is obtained analytically and given in useful form. Full article

Polyaromatic hydrocarbons (PAHs) are widespread in the interstellar medium (ISM). The abundance and relevance of PAHs call for a clear understanding of their formation mechanisms, which, to date, have not been completely deciphered. Of particular interest is the formation of benzene, the basic building block of PAHs. It has been shown that the ionization of neutral clusters can lead to an intra-cluster ionic polymerization process that results in molecular growth. Ab-initio molecular dynamics (AIMD) studies in clusters consisting of 3–6 units of acetylene modeling ionization events under ISM conditions have shown maximum aggregation of three acetylene molecules forming bonded C₆H₆⁺ species; the larger the number of acetylene molecules, the higher the production of C₆H₆⁺. These results lead to the question of whether clusters larger than those studied thus far promote aggregation beyond three acetylene units and whether larger clusters can result in higher C₆H₆⁺ production. In this study, we report results from AIMD simulations modeling the ionization of 10 and 20 acetylene clusters. The simulations show aggregation of up to four acetylene units producing bonded C₈H₈⁺. Interestingly, C₈H₈⁺ bicyclic species were identified, setting a precedent for their astrochemical identification. Comparable reactivity rates were shown with 10 and 20 acetylene clusters. Full article

The Leiden Atomic and Molecular Database (LAMDA) collects spectroscopic information and collisional rate coefficients for molecules, atoms, and ions of astrophysical and astrochemical interest. We describe the developments of the database since its inception in 2005, and outline our plans for the near future. Such a database is constrained both by the nature of its uses and by the availability of accurate data: we suggest ways to improve the synergies among users and suppliers of data. We summarize some recent developments in computation of collisional cross sections and rate coefficients. We consider atomic and molecular data that are needed to support astrophysics and astrochemistry with upcoming instruments that operate in the mid- and far-infrared parts of the spectrum. Full article