Computation of the hindrance factor for the diffusion for nanoconfined ions: molecular dynamics simulations versus continuum-based models

We report the self-diffusion coefficients and hindrance factor for the diffusion of ions into cylindrical hydrophilic silica nanopores (hydrated silica) determined from molecular dynamics (MD) simulations. We make a comparison with the hindered diffusion coefficients used in continuum-based models of nanofiltration (NF). Hindrance factors for diffusion estimated from the macroscopic hydrodynamic theory were found to be in fair quantitative agreement with MD simulations for a protonated pore, but they strongly overestimate diffusion inside a deprotonated pore.     

Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models

Using a molecular dynamics simulation technique,we compared several commonly used ion-water models to describe the microscopic structures and dynamics in KSCN aqueous solutions.Results are compared with observations of femtosecond infrared vibrational-energy transfer and anisotropy measurements.The Jorgensen/TIP4P model is found to provide the best reproduction of clustering properties such as percentage of clustered ions,cluster-size distribution,concentration dependence of the water,and ion-rotation time constants.     

轮台白杏叶片铁锰浓度光谱估算模型

建立基于光谱分析的轮台白杏叶片铁(Fe)、锰(Mn)元素浓度估算模型,为快速建立轮台白杏树体微量营养元素诊断体系提供技术途经。采用Unispec-SC光谱仪测定土壤肥力存在显著差异条件下轮台白杏果实不同生育时期叶片的光谱反射率,通过分析叶片中Fe和Mn元素浓度与Rλ和f′(Rλ)的相关性,筛选出光谱指示波段,并采用线性回归模型建立光谱估算模型以估算叶片Fe和Mn营养元素浓度。结果表明:轮台白杏果实不同生育时期叶片Fe元素的光谱敏感波段各不相同,果实坐果期和硬核期敏感波段分别为873和874nm,375和437nm。果实成熟期敏感波段为836和837nm而果实收后期敏感波段为325和1 054nm;轮台白杏果实四个生育时期Mn元素的光谱敏感波段分别为913和1 129nm,425和970nm,390和466nm,423和424nm;轮台白杏叶片Fe和Mn元素浓度均与光谱反射率一阶微分f′(Rλ)相关性最强,与之建立的线性光谱估算模型拟合度最高,且达到了显著或极显著水平。表明果实不同生育时期,轮台白杏叶片Fe和Mn元素的光谱指示波段不同,可根据双波段f′(Rλ)采用线性模型估算白杏叶片Fe和Mn元素浓度。     

Characterisation of PDO olive oil Chianti Classico by non-selective (UV–visible,NIR and MIR spectroscopy) and selective (fatty acid composition) analytical techniques

An authentication study of the Italian PDO (protected designation of origin) extra virgin olive oil Chianti Classico was performed; UV–visible (UV–vis), Near-Infrared (NIR) and Mid-Infrared (MIR) spectroscopies were applied to a set of samples representative of the whole Chianti Classico production area.     

Direct Proof of Determinant Representation for Scalar Products of the XXZ Gaudin Model with Generic Non-Diagonal Boundary Terms

After constructing the Bethe state of the XXZ Gaudin model with generic non-diagonal boundary terms,we analyze the properties of this state and obtain the determinant representations of the scalar products for this XXZ Gaudin model.     

Elastic behavior of composites containing multi-layer coated particles with imperfect interface bonding conditions and application to size effects and mismatch in these composites

This paper proposes a procedure to deal with n-layered inclusion based composites with imperfect interfaces (which conditions consist of displacement or stress vector jumps) respecting spherical symmetry. For that purpose, “discontinuity matrices” have been introduced. These matrices have been derived for several classical interface-models and an asymptotic method has been used to determine some of them. A self-consistent condition based on a strain-energy equivalence in the case of inclusion-matrix type composite materials is restated for n-layered inclusions with imperfect interfaces and applied to get estimates of such composites materials. The remarkable feature of the presently self consistent approach is that it does not need any tedious algebra providing the attached interface models respect the spherical symmetry. The present Generalized Self Consistent Model (GSCM) is then used to study size effects and mismatch in composites reinforced by coated inclusions.     

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.     

Multi-mechanism models: Present state and future trends

The paper gives a review of the main features introduced in the multi-mechanism models, of the present possibilities and of further developments.In the two last decades, various materials and mechanical effects were studied using multi-mechanism model types. Particular attention was given to the possible link between the mechanism definitions and the physical deformation sources. The main results of these works are first recalled. Propositions of future development for the multi-mechanism models are finally given.     

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.