Polarization energies of tetrathiafulvalene derivatives

Ultraviolet photoelectron spectroscopic studies were carried out on dimethyl-, tetramethyl- and dibenzo-derivatives of tetrathiafulvalene in the gaseous and solid state. As the difference between the threshold ionization potentials in both states, we obtained the polarization energies of those compounds in the solid state. Dibenzotetrathiafulvalene (DBTTF) showed the differential relaxation shifts due to the different electronic bands. Polarization energies of the two methyl-derivatives are very small, 0.9 and 1.1 eV. While that of DBTTF is the largest, 2.3 eV, among the donor-like compounds measured, due to the large molecular polarizability. Comparing these values with the polarization energies of related compounds, it is suggested that the DBTTF form very stable charge-transfer complexes with some appropriate acceptor molecules     

A relation between Bernoulli numbers

We give a p-adic proof of a certain new relation between the Bernoulli numbers B_k, similar to Euler's formula Σ_k=2^m?2(_k^m)B_kB_m?k = ?(m+1)B_m, m ≥ 4.     

Risks of Muscle Atrophy in Patients with Malignant Lymphoma after Autologous Stem Cell Transplantation

Objective: Muscle atrophy is associated with autologous stem cell transplantation (ASCT)-related outcomes in patients with malignant lymphoma (ML). However, the impact of ASCT on muscle mass remains unclear in patients with ML. The aims of this study were to investigate changes in muscle mass and risk profiles for muscle atrophy after ASCT. Method: We enrolled 40 patients with refractory ML (age 58 [20-74] years, female/male 16/24, body mass index (BMI) 21.1 kg/m² [17.1-29.6]). Psoas muscle mass was assessed using the psoas muscle index (PMI) before and after ASCT. Statistical analysis used: Independent factors associated with a severe decrease rate of change in PMI were evaluated by decision-tree analysis, respectively. Results: PMI was significantly decreased after ASCT (4.61 vs. 4.55 cm²/m²; P=0.0425). According to the decision-tree analysis, the regimen was selected as the initial split. The rates of change in PMI were −5.57% and −3.97% for patients administered MCEC and LEED, respectively. In patients who were administered LEED, the second branching factor was BMI. In patients with BMI < 20.3 kg/m², the rate of change in PMI was −7.16%. On the other hand, the rate of change in PMI was 4.05% for patients with BMI ≥ 20.3 kg/m². Conclusion: We demonstrated that muscle mass decreased after ASCT in patients with ML. Patients who received MCEC and patients with low BMI were at risk for a decrease in muscle mass.     

Cell migration rate on poly(epsilon-caprolactone)/poly(ethylene glycol) diblock copolymers and correlation with the material sliding angle

The nanostructure of a biomaterial surface has strong influence on cell behavior. The migration of cells on nanostructured surfaces, however, has not been investigated so far. In this study, we used PCL/PEG diblock copolymers as model surfaces to examine the effect of nanoislands on migration of different cells, including fibroblasts and endothelial cells. The water sliding angle of the substrates was measured. The cell migration rate was examined under a real-time optical microscope. It was found that a greater cell migration rate correlated with the smaller sliding angle of the substrate.     

Spanning k-Trees of n-Connected Graphs

A tree is called a k-tree if the maximum degree is at most k. We prove the following theorem, by which a closure concept for spanning k-trees of n-connected graphs can be defined. Let k ≥ 2 and n ≥ 1 be integers, and let u and v be a pair of nonadjacent vertices of an n-connected graph G such that deg _G (u) + deg _G (v) ≥ |G| − 1 − (k − 2)n, where |G| denotes the order of G. Then G has a spanning k-tree if and only if G + uv has a spanning k-tree.     

Synthesis of 9,9‐Disubstituted 9H‐Pyrrolo[1,2‐a]indoles by Hydriodic Acid‐Catalyzed Cyclization of 1‐[2‐(1‐Aryl(or methyl)ethenyl)phenyl]‐1H‐pyrroles

A novel method is reported for the synthesis of 9,9‐disubstituted 9H‐pyrrolo[1,2‐a]indoles. Cyclization of 1‐[2‐(1‐aryl(or methyl)ethenyl)phenyl]‐1H‐pyrroles, which can be easily prepared from 2‐(1‐aryl(or methyl)ethenyl)anilines, proceeds smoothly, in general, at 0° in the presence of a catalytic (or an equimolar) amount of HI in MeCN to provide the desired products.     

Simple and exact approach to the electronic polarization effect on the solvation free energy: formulation for quantum-mechanical/molecular-mechanical system and its applications to aqueous solutions

We present a simple and exact numerical approach to compute the free energy contribution δμ in solvation due to the electron density polarization and fluctuation of a quantum-mechanical solute in the quantum-mechanical/molecular-mechanical (QM/MM) simulation combined with the theory of the energy representation (QM/MM-ER). Since the electron density fluctuation is responsible for the many-body QM-MM interactions, the standard version of the energy representation method cannot be applied directly. Instead of decomposing the QM-MM polarization energy into the pairwise additive and non-additive contributions, we take sum of the polarization energies in the QM-MM interaction and adopt it as a new energy coordinate for the method of energy representation. Then, it is demonstrated that the free energy δμ can be exactly formulated in terms of the energy distribution functions for the solution and reference systems with respect to this energy coordinate. The benchmark tests were performed to examine the numerical efficiency of the method with respect to the changes in the individual properties of the solvent and the solute. Explicitly, we computed the solvation free energy of a QM water molecule in ambient and supercritical water, and also the free-energy change associated with the isomerization reaction of glycine from neutral to zwitterionic structure in aqueous solution. In all the systems examined, it was demonstrated that the computed free energy δμ agrees with the experimental value, irrespective of the choice of the reference electron density of the QM solute. The present method was also applied to a prototype reaction of adenosine 5'-triphosphate hydrolysis where the effect of the electron density fluctuation is substantial due to the excess charge. It was demonstrated that the experimental free energy of the reaction has been accurately reproduced with the present approach.     

Quantitative O imaging towards oxygen consumption study in tumor bearing mice at 7 T

¹⁷O magnetic resonance imaging (MRI) using a conventional pulse sequence was explored as a method of quantitative imaging towards regional oxygen consumption rate measurement for tumor evaluation in mice. At 7 T, fast imaging with steady state (FISP) was the best among gradient echo, fast spin echo and FISP for the purpose. The distribution of natural abundance H₂¹⁷O in mice was visualized under spatial resolution of 2.5 × 2.5 mm² by FISP in 10 min. The signal intensity by FISP showed a linear relationship with ¹⁷O quantity both in phantom and mice. Following the injection of 5% ¹⁷O enriched saline, ¹⁷O re-distribution was monitored in temporal resolution down to 5 sec with an image quality sufficient to distinguish each organ. The image of labeled water produced from inhaled ¹⁷O₂ gas was also obtained. The present method provides quantitative ¹⁷O images under sufficient temporal and spatial resolution for the evaluation of oxygen consumption rate in each organ. Experiments using various model compounds of R-OH type clarified that the signal contribution of body constituents other than water in the present in vivo¹⁷O FISP image was negligible.     

Effect of Y2O3 addition on the conductivity and elastic modulus of (CeO2)1 − x(YO1.5)x

The conductivity and elastic modulus of (CeO₂)_1 − x(YO_1.5)_x for x values of 0.10, 0.15, 0.20, 0.30, and 0.40 were investigated by experiments and molecular dynamics simulations. The calculated conductivity exhibited a maximum value at approximately 15 mol% Y₂O₃; this trend agreed with that of the experimental results. In order to clarify the reason for the occurrence of the maximum conductivity, the paths for the transfer of oxygen vacancies were counted. The numerical result revealed that as the content of Y₂O₃ dopant increases, the number of paths for the transfer of oxygen vacancies decreases, whereas the number of oxygen vacancies for conductivity increases. Thus, the trade-off between the increase in the number of vacancy sites and the decrease in the vacancy transfer was considered to be the reason for the maximum conductivity occurring at the Y₂O₃ dopant content of approximately 15 mol%. The calculated elastic modulus also exhibited a minimum value at approximately 20 mol% Y₂O₃, which also agreed with the experimental results. It was shown that the Y–O–Y bonding energy increased with the increasing content of Y₂O₃ dopant. Thus, the trade-off between the increase in the number of vacancy sites and that in the Y–O–Y bonding energy was considered to be the reason for the minimum elastic modulus occurring at the Y₂O₃ dopant content of approximately 20 mol%.     

Scaling and universality in models of step bunching: the “C<Superscript>+</Superscript>–C<Superscript>-</Superscript>” model

We recently introduced a novel model of step flow crystal growth – the so-called “C⁺–C^-” model [B. Ranguelov et al., C.R. Acad. Bulgare Sci. 60, 389 (2007)]. In this paper we aim to develop a complete picture of the model’s behaviour in the framework of the notion of universality classes. The basic assumption of the model is that the reference (“equilibrium”) densities used to compute the supersaturation might be different on either side of a step, so C_L/C_R ≠ 1 (L/R stands for left/right in a step train descending from left to right), and that this will eventually cause destabilization of the regular step train. Linear stability analysis considering perturbation of the whole step train shows that the vicinal is always unstable when the condition C_L /C_R >1 is fulfilled. Numerical integration of the equations of step motion combined with an original monitoring scheme(s) results in obtaining the exact size- and time- scaling of the step bunches in the limit of long times (including the numerical prefactors). Over a broad range of parameters the surface morphology is characterized by the appearance of the minimal interstep distance at the beginning of the bunches (at the trailing edge of the bunch) and may be described by a single universality class, different from those already generated by continuum theories [A. Pimpinelli et al., Phys. Rev. Lett. 88, 206103 (2002), J. Krug et al., Phys. Rev. B 71, 045412 (2005)]. In particular, the scaling of the minimal interstep distance l_min in the new universality class is shown to be l_min = (S_n /N)^1/(n+1), where N is the number of steps in the bunch, n is the exponent in the step-step repulsion law U ~ 1/d₀ ⁿ for two steps placed a distance d₀ apart and S_n is a combination of the model parameters. It is also shown that N scales with time with universal exponent 1/2 independent of n. For the regime of slow diffusion it is obtained for the first time that the time scaling depends only on the destabilization parameter C_L/C_R. The bunching outside the parameter region where the above scaling exists cannot be assigned to a specific universality class and thus should be considered non-universal.