Parametric error bounds for convex approximations of two-stage mixed-integer recourse models with a random second-stage cost vector

We consider two-stage recourse models with integer restrictions in the second stage. These models are typically non-convex and hence, hard to solve. There exist convex approximations of these models with accompanying error bounds. However, it is unclear how these error bounds depend on the distributions of the second-stage cost vector q. In this paper, we derive parametric error bounds whose dependence on the distribution of q is explicit: they scale linearly in the expected value of the ${?}_1$-norm of q.     

The importance of OH radical–neutral low temperature tunnelling reactions in interstellar clouds using a new model

Recent laboratory experiments using a pulsed Laval nozzle apparatus have shown that reactions between a neutral molecule and the radical OH can occur efficiently at low temperatures despite activation energy barriers if there is a hydrogen-bonded complex in the entrance channel which allows the system to tunnel efficiently under the barrier. Since OH is a major radical in the interstellar medium, this class of reactions may well be important in the chemistry that occurs in the gas phase of interstellar clouds. Using a new gas-grain chemical network with both gas-phase reactions and reactions on the surfaces of dust particles, we studied the role of OH–neutral reactions in dense interstellar clouds at 10, 50, and 100 K. We determined that at least one of these reactions can be significant, especially at the lowest temperatures studied, where the rate constants are large. It was found in particular that the reaction between CH₃OH and OH provides an effective and unambiguous gas-phase route to the production of the gaseous methoxy radical (CH₃O), which has been recently detected in cold, dense interstsellar clouds. The role of other reactions in this class is explored.     

Label free non-invasive imaging of topically applied actives in reconstructed human epidermis by confocal Raman spectroscopy

Raman spectroscopy has become a versatile tool for the in vivo characterization of skin. Here we describe use of Raman spectroscopy for high resolution optical cross sectioning to resolve skin constituents and administered drugs at the cellular level. Percutaneous penetration is typically studied using permeation cells with biopsies of animals or human skin. Although this technique provides valuable clinical data, little insight is gained in the microstructure of drug penetration (intercellular or transcellular) or in the mode of action of applied vehicles or penetration enhancers. Therefore, a Raman microspectroscopic method was combined with a confocal scanning setup to image the microstructure of commercially available skin models (SkinEthic^®) and the spatial distribution of penetrated actives. The models’ microstructure was scanned without any special treatment or environment such as cutting, staining, freezing, or application of vacuum. The non-invasive Raman images reveal the layered structure of stratum corneum. This in particular for lipids while water tends to be more evenly distributed. When penetration of the hydrophilic active glycerol and the lipophilic octyl methoxycinnamate, OMC, was studied, a strong correlation between the local distribution of skin constituents and the hydrophilic/lipophilic character of the active was observed.     

Investigating Membrane-Mediated Antimicrobial Peptide Interactions with Synchrotron Radiation Far-Infrared Spectroscopy

Synchrotron radiation-based Fourier transform infrared spectroscopy enables access to vibrational information from mid over far infrared to even terahertz domains. This information may prove critical for the elucidation of fundamental bio-molecular phenomena including folding-mediated innate host defence mechanisms. Antimicrobial peptides (AMPs) represent one of such phenomena. These are major effector molecules of the innate immune system, which favour attack on microbial membranes. AMPs recognise and bind to the membranes whereupon they assemble into pores or channels destabilising the membranes leading to cell death. However, specific molecular interactions responsible for antimicrobial activities have yet to be fully understood. Herein we probe such interactions by assessing molecular specific variations in the near-THz 400–40 cm⁻¹ range for defined helical AMP templates in reconstituted phospholipid membranes. In particular, we show that a temperature-dependent spectroscopic analysis, supported by 2D correlative tools, provides direct evidence for the membrane-induced and folding-mediated activity of AMPs. The far-FTIR study offers a direct and information-rich probe of membrane-related antimicrobial interactions.     

Optimization of Fenoprofen solubility within green solvent through developing a novel and accurate GSO-GPR predictive model

Indisputable importance of drug solubility in various industrial perspectives has motivated the scientists to evaluate different techniques to improve it. Fenoprofen is a significant nonsteroidal anti-inflammatory drug (NSAID), that is the orally administered to relieve mild to moderate pain and the unfavorable symptoms of osteoarthritis and rheumatoid arthritis (i.e., inflammation and stiffness). Supercritical fluids (SCFs) belong to a certain type of fluids, in which their temperature and pressure are higher than the critical point. This property allows the CO₂SCF to simultaneously possess the characteristics of both a liquid and a gas. The prominent target of this paper is to mathematically develop three predictive models via machine learning (ML) technique to optimize the solubility of Fenoprofen in CO₂SCF. In this study, we have 32 data vectors in each dataset, including two input features of pressure and temperature. The output target is solubility, which we are going to model and analyze. Models are constructed through the use of Modular ANN (MANN), Gaussian processes regression (GPR), and the K-Nearest Neighbor technique (KNN) in this body of work. The glowworm swarm optimization (GSO) swarm-based method is utilized in order to carry out the process of model optimization. The root mean squared error (RMSE) rates for GSO-KNN, GSO-MANN, and GSO-GPR are respectively 5.25E-04, 5.46E-04, and 3.01E-05. The aforementioned models were also judged according to a number of other criteria, and since the GSO-GPR model was found to be the most effective according to all of these standards, it is being treated as the conclusive model of this investigation. In addition, the maximum error has been brought down to 5.02E-05 with the help of this model, which has an R2-score of 0.999.     

Switch From Pauli-Lowering to LUMO-Lowering Catalysis in Brønsted Acid-Catalyzed Aza-Diels-Alder Reactions

Brønsted acid-catalyzed inverse-electron demand (IED) aza-Diels-Alder reactions between 2-aza-dienes and ethylene were studied using quantum chemical calculations. The computed activation energy systematically decreases as the basic sites of the diene progressively become protonated. Our activation strain and Kohn-Sham molecular orbital analyses traced the origin of this enhanced reactivity to i) “Pauli-lowering catalysis” for mono-protonated 2-aza-dienes due to the induction of an asynchronous, but still concerted, reaction pathway that reduces the Pauli repulsion between the reactants; and ii) “LUMO-lowering catalysis” for multi-protonated 2-aza-dienes due to their highly stabilized LUMO(s) and more concerted synchronous reaction path that facilitates more efficient orbital overlaps in IED interactions. In all, we illustrate how the novel concept of “Pauli-lowering catalysis” can be overruled by the traditional concept of “LUMO-lowering catalysis” when the degree of LUMO stabilization is extreme as in the case of multi-protonated 2-aza-dienes.     

An investigation on surface tensions of Pb-free solder materials

Surface tensions of some Pb-free solder systems such as Ag–Bi–Sn with cross-sections Ag/Bi = 1/1, Ag/Bi = 1/2, Ag/Bi = 2/1, In–Sn–Zn with cross-sections Sn/In = 1/1, Sn/In = 1/3 and (Ag₇Cu₃)_100?x Sn_x with cross-section Ag/Cu = 7/3 are calculated from the sub-binary surface tension data using the models, such as the Muggianu, Kohler, Toop models, Butler’s equation and Chou’s General Solution Model (GSM) at 873, 923 and 1073 K, respectively. The surface tension of In–Sn–Zn increases wavily with increasing amount of Zn and it is found that the best models are the GSM for both cross-sections in question while GSM becomes the best model for (Ag₇Cu₃)_100?x Sn_x alloy in the whole experimental range. Moreover, the surface tension of (Ag₇Cu₃)_100?x Sn_x decreases slightly with increasing amount of Sn. The Muggianu, Butler and Butler models are determined as the best models for the cross-sections in the order given above for entire measurement range, respectively, and the surface tension of Ag–Bi–Sn decreases slightly with an increasing amount of Bi and Ag but increases with increasing Sn in liquid alloys.     

Bound to continuum intersubband transition optical properties in the strain reducing layer-assisted InAs quantum dot structure

In this paper, the impact of wetting layer, strain reducing layer and dot height on the electronic, linear and nonlinear optical properties of bound to continuum states transitions are investigated in a system of InAs truncated conical shaped quantum dot covered with the In_xGa_1−x As strain reducing layer. The electronic structure, containing two main states of S and wetting layer states (WL), was calculated by solving one electronic band Hamiltonian with effective-mass approximation. The results reveal that the presence of the strain reducing layer in the structure extends the quantum dot emission to longer wavelength which is reported as a red-shift of the photoluminescence (PL) peak in the experimental measurement. This study also highlights the possibility of improving the intersubband optical properties based on the significant size-dependence of the three layer dot matrix by employing the strain reducing and wetting layers. According to this simulation, relatively tall dots on the thick wetting layer introduce the optimized structure size for practical applications to meet the SRL assisted enhanced dot structure.