Effective polarization energy of the naphthalene molecular crystal: a study on the polarizable force field

polarization energy of the localized charge in organic solids consists of electronic polarization energy, permanent electrostatic interactions, and inter/intra molecular relaxation energies. The effective electronic polarization energies for an electron/hole carrier were successfully estimated by AMOEBA polarizable force field in naphthalene molecular crystals. Both electronic polarization energy and permanent electrostatic interaction were in agreement with the preview experimental values. In addition, the influence of the multipoles from different distributed mutipole analysis (DMA) fitting options on the electrostatic interactions are discussed in this paper. We found that the multipoles obtained from Gauss-Hermite quadrature without diffuse function or grid-based quadrature with 0.325 Å H atomic radius will give reasonable electronic polarization energies and permanent interactions for electron and hole carriers.     

Microemulsion microstructure and interfacial curvature

The typical phase behavior of microemulsion systems undergoing phase inversion is briefly reviewed. As a model system H₂O-n-octane-C₁₂E₅ is studied with various experimental techniques. The occurring microstructures are visualized by freeze fracture electron microscopy and the corresponding domain sizes are quantified by small-angle neutron scattering. From the variations of the domain sizes the mean and Gaussian curvatures of the interfacial film with temperature are determined. It is found that the mean interfacial curvatureH changes gradually and nearly linearly with temperature from positive (Winsor I) to negative (Winsor II), passing through zero for bicontinuous microemulsions where these contain exactly equal volume fractions of water and oil. There the interfacial tension between bulk water-and oil-rich phases passes through an extreme minimum. Quantitative knowledge of the curvatures permits the measurements of interfacial tensions between the bulk phases to be discussed in terms of the relative contributions of bending energy and entropy of dispersion.     

Elastic modulus of the crystalline regions of cellulose polymorphs

The elastic modulus E_l of the crystalline regions of cellulose polymorphs in the direction parallel to the chain axis was measured by x-ray diffraction. The E_l values of cellulose I, II, III_I, III_II, and IV_I were 138, 88, 87, 58, 75 GPa, respectively. This indicates that the skeletons of these polymorphs are completely different from each other in the mechanical point of view. The crystal transition induces a skeletal contraction accompanied by a change in intramolecular hydrogen bonds, which is considered to result in a drastic change in the E_l value of the cellulose polymorphs. © 1995 John Wiley & Sons, Inc.     

General analysis of the measurements of the lateral crystal lattice moduli of semicrystalline polymers by x-ray diffraction and the application to nylon 6

A mathematical representation based on a linear elastic theory is proposed by which one may investigate the dependences of molecular orientation and crystallinity on the crystal lattice moduli and linear thermal expansion coefficients in the direction perpendicular to the chain axis as commonly measured by x-ray diffraction. In the theoretical calculation, a previously introduced model was employed in which oriented crystalline phase is surrounded by oriented amorphous phase and the strains of the two phases at the boundary are identical. The mathematical analysis indicated that the lateral crystal lattice moduli and linear thermal coefficients as measured by x-ray diffraction may be different from the intrinsic crystal moduli and linear thermal coefficients of a crystal unit cell, depending on the structure of the polymer solid. The numerical calculation was applied to nylon 6. As a result, it may be confirmed that the lateral crystal lattice moduli measured by x-ray diffraction are sensitive to the morphology of the bulk speciments and close to the intrinsic crystal moduli if the morphology of the test specimen can be represented by a parallel model with respect to the original stretching longitudinal direction.     

Elastic modulus of the crystalline regions of chitin and chitosan

The elastic moduli E_l of the crystalline regions of α‐chitin and chitosan in the direction parallel to the chain axis were measured by X‐ray diffraction. The E_l values were 41 GPa for α‐chitin, and 65 GPa for chitosan, respectively, at 20°C. The contracted skeletons of α‐chitin and chitosan are the key factor for the low E_l values compared with that (138 GPa) of cellulose I. The E_l value of α‐chitin was constant at 41 GPa both at −190°C and 150°C, which indicates that the molecular chain of α‐chitin is stable against heat within the temperature and stress range studied. © 1999 John Wiley & Sons, Inc. J Polym Sci B: Polym Phys 37: 1191–1196, 1999     

Elastic moduli and structure of low density polyethylene

Summary Low density polyethylene film is drawn at room temperature four times the original length and subjected to thermal annealing at 60, 80, and 100 °C keeping the film length constant. Long spacing measured by SAXS increased with increasing temperature of annealing; the increase of the long spacing is presumed to be due to the decrease of the number of micelles through relaxation during the annealing. Simultaneous measurement of the changes of the long spacing and the film length by stretching is carried out and stress-extension curves are obtained. The values of the initial moduli of the long spacingE ₁ and the film lengthY are very near to each other. Elastic modulus of the crystal latticeE _c is known to be 235 GN/m² and that of the amorphous regionE _a is found to be 0.15 GN/m². When higher stress is applied than in the case of the initial modulus, the percentage of extension of film is much greater than that of the long spacing. The discrepancy is explained by the increase of the number of micelles through stress crystallization.Dedicated to Professor Dr. K. Ueberreiter on the occasion of his 70th birthday.     

An elastic organic crystal with piezochromic luminescent behavior

Organic crystals have become ideal candidates as smart materials due to their flexibility and responsive characteristics[1].Among them,organic crystals with piezochromic behavior demonstrate alterations in color under external pressure.They are capable of serving as pressure sensing and optical recording systems,enabling real-time visual repre-sentation of pressure responses,and thus have attracted significant in-terest from researchers[2].However,conventional organic single crystals with piezochromic behavior typically exhibit weak luminescence under external pressure,which is attributed to pressure-induced increase of π-π stacking interactions,thus leading to non-radiative decay[3].     

The influence of the mesophase on the transverse and longitudinal moduli and the major poisson ratio in fibrous composites

Expressions for the evaluation of the transverse and longitudinal elastic moduli and the major Poisson ratio of unidirectional fiber composites are derived. The model described is based on the correct version of Kerner's model, which in our case is conveniently modified by introducing a mesophase layer between the fiber and the matrix in the representative volume element surrounding the typical fiber. The expression for the longitudinal elastic modulus derived in this paper, and the law of mixtures already presented in previous papers, give concordant results. Therefore, the law of mixtures, taking the mesophase also into account, and the two-term unfolding model for the mesophase are used for the evaluation of its extent and its properties. The model was applied to a glass filament-epoxy resin composite and its predictions were found to be in good agreement with the experimental data.     

Bent‐shaped liquid crystals containing a furan bridge in the mesogenic core

We report the synthesis and characterization of hitherto unreported bent‐shaped dimeric liquid crystals based on a furan bridge in the mesogenic core. The compound 18‐Fu2 exhibits liquid crystalline behaviour.     

Elastic properties and chemical bonding in fluoritelike Be<Subscript>2</Subscript>B,AlBeB, MgBeB,and NaBeB

Calculations of lattice constants and elastic moduli were carried out by means of FP LMTO-GGA for fluoritelike beryllium semiboride Be₂B and its ternary phases on its basis: AlBeB, MgBeB, and NaBeB. Changes in the indicated parameters are discussed from the viewpoint of chemical bond rearrangement in ternary boride phases.     

A Surface Rheological Study of Silwet L-77 Surfactant at the Air/Water Interface

The dilational viscoelastic properties of Silwet L-77, a trisiloxane surfactant of the general formula (Me₃SiO)₂SiMe(CH₂)₃(OCH₂CH₂)_7.5OH, at the air/water interface were investigated. Aqueous solutions of Silwet L-77 were spread onto a pendant drop and the dynamic surface tensions were measured by means of axisymmetric drop shape analysis. The surface dilatational elasticity, viscosity, and phase angle of the adsorption monolayer were also determined using the oscillating drop technique. The influences of frequency and concentration on the surface dilational properties were expounded. It is shown that the surface dilational modulus and elastic modulus increased with the increase of frequency, the viscous modulus was complex, while the phase angle decreased with the increase of frequency. Surface dilational modulus, elastic modulus, and viscous modulus passed through the maximum with the increase of bulk concentration and the phase angle increased with the increase of concentration.