Host-Guest Interaction Mediated Interfacial Co-Assembly of Cyclodextrin and Bottlebrush Surfactants for Precisely Tunable Photonic Supraballs.

Investigations of host-guest interactions at water-oil (w/o) interfaces are limited in single emulsion systems producing simple self-assembled objects with limited uses. Here, within hierarchically ordered water-in-oil-in-water (w/o/w) multiple emulsion droplets, interfacial self-assembly of (polynorbornene-graft-polystyrene)-block-(polynorbornene-graft-polyethylene glycol) (PNPS-b-PNPEG) bottlebrush block copolymers can be precisely controlled through host-guest interactions. α-Cyclodextrin (α-CD) in the aqueous phase can thread onto PEG side chains of the bottlebrush surfactants adsorbed at the w/o interface, leading to dehydration and collapsed chain conformation of the PEG block. Consequently, spherical curvature of the w/o internal droplets increases with the increased asymmetry of the bottlebrush molecules, producing photonic supraballs with precisely tailored structural parameters as well as photonic bandgaps. This work provides a simple but highly effective strategy for precise manipulation of complex emulsion systems applicable in a variety of applications, such as photonic pigments, cosmetic products, pesticides, artificial cells, etc.

Sound Sensing: Generative and Discriminant Model-Based Approaches to Bolt Loosening Detection.

The detection of bolt looseness is crucial to ensure the integrity and safety of bolted connection structures. Percussion-based bolt looseness detection provides a simple and cost-effective approach. However, this method has some inherent shortcomings that limit its application. For example, it highly depends on the inspector's hearing and experience and is more easily affected by ambient noise. In this article, a whole set of signal processing procedures are proposed and a new kind of damage index vector is constructed to strengthen the reliability and robustness of this method. Firstly, a series of audio signal preprocessing algorithms including denoising, segmenting, and smooth filtering are performed in the raw audio signal. Then, the cumulative energy entropy (CEE) and mel frequency cepstrum coefficients (MFCCs) are utilized to extract damage index vectors, which are used as input vectors for generative and discriminative classifier models (Gaussian discriminant analysis and support vector machine), respectively. Finally, multiple repeated experiments are conducted to verify the effectiveness of the proposed method and its ability to detect the bolt looseness in terms of audio signal. The testing accuracy of the trained model approaches 90% and 96.7% under different combinations of torque levels, respectively.

Chromosomal fragment deletion in APRR2-repeated locus modulates the dark stem color in Cucurbita pepo.

KEY MESSAGE: Cp4.1LG15g03420 (CpDsc-1), which encodes a two-component response regulator-like protein (APRR2) in the nucleus, influences dark green stem formation in Cucurbita pepo by regulating the chlorophyll content. Stem color is an important agronomic trait in zucchini (Cucurbita pepo) for robust seeding and high yield. However, the gene controlling the stem color has not been characterized. In this study, we identified a single locus accounting for the dark green stem color of C. pepo (CpDsc-1). Genetic analysis of this trait in segregated populations derived from two parental lines (line 296 with dark green stems and line 274 with light green stems) revealed that stem color was controlled by a single dominant gene (dark green vs. light green). In bulked segregant analysis, CpDsc-1 was mapped to a 2.09-Mb interval on chromosome 15. This region was further narrowed to 65.2 kb using linkage analysis of the F2 population. Sequencing analysis revealed a 14 kb deletion between Cp4.1LG15g03420 and Cp4.1LG15g03360; these two genes both encoded a two-component response regulator-like protein (APRR2). The incomplete structures of the two APRR2 genes and abnormal chloroplasts in line 274 might be the main cause of the light green phenotype. Gene expression pattern analysis showed that only Cp4.1LG15g03420 was upregulated in line 296. Subcellular localization analysis indicated that Cp4.1LG15g03420 was a nuclear gene. Furthermore, a co-dominant marker, G4563 (93% accuracy rate), and a co-segregation marker, Fra3, were established in 111 diverse germplasms; both of these markers were tightly linked with the color trait. This study provided insights into chlorophyll regulation mechanisms and revealed the markers valuable for marker-assisted selection in future zucchini breeding.

Chelativorans intermedius sp. nov. and proposal to reclassify Thermovum composti as Chelativorans composti comb. nov.

Two Gram-stain-negative, non-endospore-forming, rod-shaped bacteria, strains CC-MHSW-5(T) and A1392, were isolated from water of coastal hot springs located in Taiwan and China, respectively, and investigated for their taxonomic position. The two strains shared identical 16S rRNA gene sequences, a DNA-DNA hybridization value >80% and similar genomic DNA G+C contents (64.3 and 64.6 mol%), but showed different genomic fingerprint patterns generated by BOX-PCR and three random amplification polymorphic DNA PCRs. The strains shared highest 16S rRNA gene sequence similarities with the type strains of Chelativorans multitrophicus (96.7 and 96.1%), Thermovum composti (96.2 and 96.1%) and Chelativorans oligotrophicus (96.1 and 95.8%). Phylogenetic trees (based on 16S rRNA and recA gene sequence comparisons) showed a distinct clustering of both strains with the type strains of species of the genus Chelativorans and T. composti Nis3(T). The quinone systems of strains CC-MHSW-5(T) and Nis3(T) contained ubiquinone Q-10 as the major component. The major polyamine in both strains was sym-homospermidine. Putrescine, spermidine and, for strain CC-MHSW-5(T), spermine were found in minor concentrations. Their polar lipid profiles consisted of phosphatidylmonomethylethanolamine, phosphatidylethanolamine, phosphatidylglycerol, phosphatidylcholine and diphosphatidylglycerol. The fatty acid profile contained major amounts of C18 : 1ω7c and C19 : 0 cyclo ω8c. On the basis of these results, the two strains are considered to represent a novel species of the genus Chelativorans , for which the name Chelativorans intermedius sp. nov. is proposed. The type strain is CC-MHSW-5(T) ( =CCM 8543(T) =LMG 28482(T) =DSM 29391(T) =CIP 110825(T)). Based on both genotypic and phenotypic characters, it is proposed that T. composti be reclassified within the genus Chelativorans as Chelativorans composti comb. nov.

Theoretical investigations of 2-vinylpyridine stereoselective polymerization catalyzed by cationic yttrium complexes with different ancillary ligands.

The polymerization mechanism of 2-vinylpyridine catalyzed by cationic yttrium complexes with diverse ancillary ligands, specifically [L1Y(CH2SiMe3)(THF)]+ [L1 = (2,6-Et2C6H3)NC(Me)CHC(Me)N(2,6-Et2C6H3)] (Y-1), [L2Y(CH2SiMe3)(THF)]+ [L2 = (2,6-Cl2C6H3)NC(Me)CHC(Me)N(2,6-Cl2C6H3)] (Y-2), and [L3Y(CH2SiMe3)(THF)]+ [L3 = (2,6-C6H5)NC(Me)CHC(Me)N(2,6-iPr2C6H3)] (Y-3), was studied using density functional theory (DFT) calculations. Having achieved an agreement between theory and experiment, it is found that isotactic selectivity induced by Y-1 or Y-2 results from a combination of smaller deformation of the catalyst and stronger electronic effects. Conversely, the Y-3 complex exhibits comparable energy barriers for proceeding via either isotactic or syndiotactic pathways, aligning with the production of atactic polymers as seen experimentally. To examine the steric effects on the kinetic and thermodynamic properties, a computational model of an analogue complex [L4Y(CH2SiMe3)(THF)]+ [L4 = (2,6-Cl2C6H3)NC(Me)CHC(Me)N(iPr2C6H3)] (Y-4), featuring increased steric hindrance, was analyzed. Distortion-interaction and topographic steric map analyses further affirmed that steric hindrance significantly influences stereoselectivity. A direct relationship was identified between the energy barriers of isotactic insertion transition states and the bulkiness of ancillary ligands; greater distortion energy of the catalyst correlates with higher barriers for isotactic polymerization. These findings enhance the mechanistic comprehension of 2-vinylpyridine polymerization and are expected to contribute valuable insights for the improvement of catalytic polymerization systems of 2-vinylpyridine.

Anoxybacillus vitaminiphilus sp. nov., a strictly aerobic and moderately thermophilic bacterium isolated from a hot spring.

A strictly aerobic, Gram-stain-positive, motile and spore-forming bacterium, strain 3nP4(T), was isolated from the Puge hot spring located in the south-western geothermal area of China. Strain 3nP4(T) grew at 38-66 °C (optimum 57-60 °C), at pH 6.0-9.3 (optimum 7.0-7.5) and with 0-4 % (w/v) NaCl (optimum 0-0.5 %). Phylogenetic analysis of 16S rRNA gene sequences, as well as DNA-DNA relatedness values, indicated that the isolate represents a novel species of the genus Anoxybacillus, related most closely to Anoxybacillus voinovskiensis DSM 12111(T). Strain 3nP4(T) had diphosphatidylglycerol, phosphatidylglycerol, phosphatidylethanolamine and one unidentified phospholipid as major polar lipids and iso-C15 : 0 and iso-C17 : 0 as major fatty acids, which are both typical chemotaxonomic characteristics of the genus Anoxybacillus. The mean DNA G+C content of strain 3nP4(T) was 39.2±0.95 mol% (HPLC). A distinctive characteristic of the novel isolate was its extreme reliance on vitamin mixture or yeast extract for growth. Based on data from this taxonomic study using a polyphasic approach, strain 3nP4(T) is considered to represent a novel species of the genus Anoxybacillus, for which the name Anoxybacillus vitaminiphilus sp. nov. is proposed. The type strain is 3nP4(T) ( = CGMCC 1.8979(T) = JCM 16594(T)).

Determination of anions using monolithic capillary column ion chromatography with end-to-end differential contactless conductometric detectors under resonance approach.

An end-to-end differential measurement approach with capacitively coupled contactless conductivity detection (C(4)D) was applied to anion-exchange monolithic capillary column ion chromatography. The column was prepared by thermally initiated radical polymerization of poly(glycidyl methacrylate) in a fused-silica capillary of 320 µm i.d. and modified by quaternary ammonium latex surface coating. Two C(4)Ds were placed near both ends of the capillary column and the output difference between them was measured. With 15 mM potassium hydrogen phthalate used as the eluent, good separation of a mixture of inorganic anions (F(-), Cl(-), NO(2)(-), NO(3)(-)) was achieved. The detection limits of conventional C(4)D are 1.6, 0.28, 0.53, and 0.47 mg L(-1) for F(-), Cl(-), NO(2)(-), and NO(3)(-), respectively. To further enhance the sensitivity, the capacitive impedance from C(4)D was neutralized by an inductive impedance from a piezoelectric resonator. An increase in sensitivity by a factor of 7-8 was achieved in the resonating C(4)D in comparison with the conventional C(4)D. The detection limits of the resonating C(4)D are 0.23, 0.041, 0.065, and 0.059 mg L(-1) for F(-), Cl(-), NO(2)(-), and NO(3)(-), respectively. The response of the resonating C(4)D was analyzed based on an equivalent circuit model.

Tougu Xiaotong capsules may inhibit p38 MAPK pathway-mediated inflammation: In vivo and in vitro verification.

ETHNOPHARMACOLOGICAL RELEVANCE: Tougu Xiaotong capsules (TXC) are an herbal compound commonly used to treat osteoarthritis (OA) in China. AIM OF THE STUDY: We attempted to verify TXC's therapeutic effects and mechanisms related to the p38 mitogen-activated protein kinase (MAPK) pathway in vivo and in vitro. MATERIALS AND METHODS: TXC's therapeutic effects were assessed by observing cartilage degeneration and inflammatory factors in a modified Hulth's model (in vivo) and a lipopolysaccharides (LPS)-exposed cellular model (in vitro). The expression of biomarkers related to p38 MAPK pathway-mediated inflammation was also investigated. RESULTS: TXC treatment reversed cartilage degeneration related biomarkers (ADAMTS 4, ADAMTS 5, Col I, Col V, MMP 3, MMP 9, and MMP 13) and inflammation factors (IL-1ß, TNF-α, and IL-6) in both the animal and cellular OA models. Expression of p-p38 MAPK was downregulated following TXC administration, and changes to microRNAs in the cellular models were recovered. These results indicated that the p38 MAPK pathway-related mechanism may involve therapeutic effects of TXC. CONCLUSIONS: This study verified TXC's efficacy to treat OA in vivo and in vitro and suggests that p38 MAPK pathway-related mechanisms may be involved in TXC's therapeutic effects.

Data on Tougu Xiaotong capsules may inhibit p38 MAPK pathway-mediated inflammation in vitro.

The Tougu Xiaotong capsule (TXC) is a traditional herbal compound used to treat osteoarthritis (OA) in China. We performed fingerprint analysis with HPLC for the quality control of TXC. Its composition was identified by the comparison of the spectrogram and chromatographic peak of retention time with a reference substance. TXC was found to contain paeoniflorin, isofraxidin, ferulic acid, and rosmarinic acid. The chondrocytes were identified by immunohistochemical staining using collagen II. Chondrocytes that were positive for collagen II were stained brown in the cytoplasm. The toll-like receptor 4 (TLR4) was expressed on the chondrocyte membrane, which was observed using immunofluorescence microscopy. The nuclei were stained blue by 4',6-diamidino-2-phenylindole (DAPI) and TLR4 was stained green. These were observed using laser scanning confocal microscopy. The successful establishment of LPS-exposed chondrocytes was confirmed using enzyme-linked immunosorbent assay (ELISA). Lipopolysaccharide (LPS) administration significantly reduced the levels of interleukin-1ß (IL-1ß) and tumor necrosis factor-α (TNF-α), and a maximum effect was observed at 8 h. We believe that these methods will be useful in future investigations of OA. This data article is related to the research article "Tougu Xiaotong capsules may inhibit p38 MAPK pathway-mediated inflammation: In vivo and in vitro verification" [1].

Citric Acid-Treated Zeolite Y (CY)/Zeolite Beta Composites as Supports for Vacuum Gas Oil Hydrocracking Catalysts: High Yield Production of Highly-Aromatic Heavy Naphtha and Low-BMCI Value Tail Oil.

Citric acid-treated zeolite Y (CY) and zeolite beta were mechanically mixed to obtain composite zeolites (CY-Beta) with various zeolite beta contents. The composite zeolites were used as the acid components of hydrocracking catalyst supports. The physical and chemical properties of the supports and catalysts were analyzed by N2 adsorption-desorption, XRD, SEM, and NH3-TPD. The mechanical mixing of CY and zeolite beta does not destroy the textual properties of the original zeolites. However, the acidity of the composite zeolite does not fit the linearly calculated value of the two zeolites because some of the acid sites are covered or reacted with other acid sites during the mixing process. In addition, weak acid sites favor the high yield of tail oil with low BMCI value. Compared with the CY-based and beta-based catalysts, the conversion and light oil yield of the CY-Beta-based catalyst was increased. The conversion, light oil yield, and petrochemical yield of the Ni-W/20CY-Beta(20)/ASA catalyst are 78.15, 65.0, and 83.7%, respectively. The BMCI value of the tail oil is 4.7, and the aromatic potential content (APC) of heavy naphtha (boiling point 65-177°C) is 42%. The 1,500 h pilot plant test of Ni-W/20CY-Beta(20)/ASA at 350°C, 7.0 MPa, 2.0 h-1 LHSV, and 800 H2/oil (v/v) shows that the activity remains stable during the 1,500 h evaluation. The heavy naphtha (APC about 41.0) yield of 41.2 illustrates that the catalyst has the ability to aromatize and cyclize the light fractions. The yield of diesel is about 25% with a cetane index (CI) of 59.2; the frozen point is lower than -45°C, and the cold filter plugging point is -35°C, demonstrating the isomerization performance for middle distillations. The yield of tail oil is 14.9% with a BMCI of 4.4, showing the high hydrogenation performance of the catalyst to transform the un-cracked tail oil to saturated hydrocarbon in order to reduce the BMCI value.

Molecular simulation study of self-assembly of tethered V-shaped nanoparticles.

We use Brownian dynamics to investigate the self-assembly of single end tethered, laterally tethered, and double end tethered V-shaped nanoparticles. The simulation results are compared with model bent-core molecules without tethers and polymer tethered nanorods to elucidate the combined effects of V-shaped geometry and the immiscibility between the V-shaped nanoparticles and the tethers on the self-assembled structures. We show that the V-shaped geometry significantly alters the phase diagram of tethered nanoparticles and further that the immiscibility between particles and tethers leads to structures not previously predicted for bent-core molecules. Examples of mesophases predicted include honeycomb, hexagonally packed cylinders, and perforated lamellar phases.

[The precise assignment of whispering gallery modes for lasing spectra emitting from cylindrical micro-cavities].

Lasers with spherical or cylindrical dielectric resonators supported by whispering gallery modes (WGM) have attracted much interest due to their microscopic size, high cavity Q factor, and low lasing threshold. Cylindrical microcavity lasers based on the gain only in the evanescent field region of whispering gallery modes have been demonstrated in our recent works. The gain was excited by the evanescent wave of longitudinal optical pumping along the optical fiber. To well understand the obtained lasing spectra, the mode assignment is required. The explicit asymptotic formulas for the position and mode-interval of whispering gallery modes were obtained from the characteristic equation of whispering gallery modes in a cylindrical micro-cavity. The formulas were used to analyze the lasing spectra emitting from cylindrical microcavies which were evanescent-wave-gain pumped. The lasing spectra were found to be transverse magnetic modes(TM), and then the spectra were mode assigned with two integers, i.e., radial quantum numbers (1) and angular momentum numbers (n). Based on the explicit asymptotic formulas, all of the spectra from five optical fibers with a diameter ranging from 215 to 328 mm were well mode assigned. In the match between experimental spectral data and the asymptotic formula, only two matched parameters (l, n) were used, and the wavelength deviation in the match was less than 0.05 nm, which indicated that the mode assignment was reliable and precise. The spectral mode-assignment of cylindrical micro-cavity is important for computing the spatial distribution of mode intensity and is crucial for the applications of frequency-shift biosensor built in cylindrical micro-cavities. The method introduced in this paper can also be used to measure the diameters and refractive indexes of cylindrical micro-cavies precisely.

Self-assembly of patchy particles into diamond structures through molecular mimicry.

Fabrication of diamond structures by self-assembly is a fundamental challenge in making three-dimensional photonic crystals. We simulate a system of model hard particles with attractive patches and show that they can self-assemble into a diamond structure from an initially disordered state. We quantify the extent to which the formation of the diamond structure can be facilitated by "seeding" the system with small diamond crystallites or by introducing a rotation interaction to mimic a carbon-carbon antibonding interaction. Our results suggest patchy particles may serve as colloidal "atoms" and "molecules" for the bottom-up self-assembly of three-dimensional crystals.

Self-Assembly of Patchy Particles.

Molecular simulations are performed to study the self-assembly of particles with discrete, attractive interaction sites - "patches" - at prescribed locations on the particle surface. Chains, sheets, rings, icosahedra, square pyramids, tetrahedra, and twisted and staircase structures are obtained through suitable design of the surface pattern of patches. Our simulations predict that the spontaneous formation of two-dimensional sheets and icosahedra occurs via a first-order transition while the formation of chains occurs via a continuous disorder-to-order transition as in equilibrium polymerization. Our results show how precise arrangements of patches combined with patch "recognition" or selectivity may be used to control the relative position of particles and the overall structure of particle assemblies. In this context, patchy particles represent a new class of building block for the fabrication of precise structures.

[Expression of LIM mineralization protein-1 in the apical papilla and dental pulp tissues of human teeth].

OBJECTIVE: To examine the expression of LIM mineralization protein-1 (LMP-1) in the apical papilla and dental pulp tissues of human immature permanent teeth and to investigate the role of LMP-1 in the development and maturation of pulp-dentin complex. METHODS: Forty-eight healthy premolars in need of extraction for orthodontic treatment were obtained with 24 immature permanent teeth and 24 mature permanent teeth. After extraction, the apical papilla was detached from the dental pulp in the immature permanent tooth and the dental pulp of mature permanent tooth was rapidly removed. The samples were divided into 3 groups: group 1, apical papilla of immature permanent teeth (root formed 2/3 of its full length); group 2, dental pulp tissues of immature permanent teeth; group 3, dental pulp tissues of mature permanent teeth. There were 24 samples for each group.Half of them were used for reverse transcriptien-PCR (RT-PCR) detection, and the other half were used for Western blotting detection. Band intensities were quantified using Meta Morph software 6.2.6 and subsequently normalized by dividing the band gray value of the target gene by the intensity of its corresponding ß-actin. Two-sample t test was used to analyze the difference of expression intensity between group 1 and group 2 as well as group 2 and group 3 with SPSS 13.0 software package.Statistical significance was established as P < 0.05. RESULTS: As indicated by RT-PCR, LMP-1 expressed in the apical papilla, dental pulp of immature permanent teeth and the dental pulp of mature permanent teeth were 0.25 ± 0.09, 0.46 ± 0.24 and 0.31 ± 0.10 respectively. The expression intensity of LMP-1 mRNA in the dental pulp tissues of human immature permanent teeth were significantly higher than that in the apical papilla tissues(t = 2.92) and that in the dental pulp tissues of human mature permanent teeth (t = 2.31) (P < 0.05). As indicated by Western blotting, LMP-1 expressed in the three groups were 0.33 ± 0.08, 0.82 ± 0.10 and 0.52 ± 0.19 respectively. The expression intensity of LMP-1 protein in the dental pulp tissues of human immature permanent teeth were significantly higher than that in the apical papilla tissues(t = 3.33) and that in the dental pulp tissues of human mature permanent teeth (t = 3.11) (P < 0.05). CONCLUSIONS: LMP-1 were positively expressed in all the samples including apical papilla of immature permanent teeth, dental pulp of immature and mature permanent teeth at the level of both mRNA and protein, but with different intensity. LMP-1 could play an important role in the development and maturation of pulp-dentin complex.

Determination of amino acids by capillary electrophoresis with differential resonant contactless conductivity detector.

The impedance of a capacitively coupled contactless conductivity detector (C(4)D) in capillary electrophoresis (CE) was measured by an impedance analysis method. The influence of solution conductivity and capillary dimension on impedance parameters was investigated. Under the experimental conditions used, 86-99.9% of the total impedance of a C(4)D is composed by its imaginary part from the capillary wall capacitor. With increasing inner diameter of capillary and solution conductivity in detection zone, the wall capacitance increases, which results in the increase in the response signal of C(4)D. But the wall capacitance is only 0.5-12% of the predicted value according to a cylinder capacitor model. As the change in solution resistance is detected in a resonant C(4)D (RC(4)D), the sensitivity of contactless conductivity detection in CE is improved. The application of an end-to-end differential RC(4)D (DRC(4)D) system in CE was demonstrated in the determination of 10 amino acids. The running buffer consisted of 2M acetic acid and 0.1% hydroxyethylcellulose (pH 2.1). The limit of detection for amino acids is in the range of 0.1-0.4 µM. Under our experimental conditions, the sensitivity of DRC(4)D enhances by a factor of 15-29 as compared with C(4)D.

Simulation studies of the self-assembly of cone-shaped particles.

We investigate the self-assembly of anisotropic cone-shaped particles decorated by ringlike attractive "patches". In a recent paper, we demonstrated that the self-assembled clusters, which arise due to the conical particle's anisotropic shape combined with directional attractive interactions, are precise for certain cluster sizes, resulting in a precise packing sequence of clusters of increasing sizes with decreasing cone angles (Chen et al. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 717-722). Here we explore the dependence of cluster packing on the cone angle and cooling rate and discuss the "stability" and "metastability" of the resulting structures as well as polymorphism of non-"magic-number" clusters. We investigate large clusters of cones and discuss the implication of our simulation results in the context of the Israelachvili packing rule for surfactants and a recent geometrical packing analysis on hard cones in the limit of large numbers of cones.

A precise packing sequence for self-assembled convex structures.

Molecular simulations of the self-assembly of cone-shaped particles with specific, attractive interactions are performed. Upon cooling from random initial conditions, we find that the cones self-assemble into clusters and that clusters comprised of particular numbers of cones (e.g., 4-17, 20, 27, 32, and 42) have a unique and precisely packed structure that is robust over a range of cone angles. These precise clusters form a sequence of structures at specific cluster sizes (a "precise packing sequence") that for small sizes is identical to that observed in evaporation-driven assembly of colloidal spheres. We further show that this sequence is reproduced and extended in simulations of two simple models of spheres self-assembling from random initial conditions subject to convexity constraints, including an initial spherical convexity constraint for moderate- and large-sized clusters. This sequence contains six of the most common virus capsid structures obtained in vivo, including large chiral clusters and a cluster that may correspond to several non-icosahedral, spherical virus capsids obtained in vivo. Our findings suggest that this precise packing sequence results from free energy minimization subject to convexity constraints and is applicable to a broad range of assembly processes.

Simulations and analysis of self-assembly of CdTe nanoparticles into wires and sheets.

Recent experiments have reported the self-assembly of TGA- and DMAET-stabilized CdTe nanoparticles (NPs) into wires and sheets, respectively, depending upon the stabilizer used. We develop a mesoscale model based on quantum mechanical calculations and perform Monte Carlo simulations of these NPs to elucidate the conditions under which these two structures will form. We show that consideration of NP shape, directional attraction, and electrostatic interactions is key to determining the anisotropy of the NP-NP interaction and final self-assembled structures.

Self-assembly of laterally-tethered nanorods.

We report results from a computational study of laterally tethered nanorod "shape amphiphiles". Our simulations predict that the model nanorods self-assemble into stepped-ribbon-like micelles, a centered rectangular stepped-ribbon phase, and two structurally different liquid crystalline bilayer phases: one in which the bilayers have C(mm) symmetry and another in which they have P(2) symmetry. We provide a possible explanation for the transition between the two C(mm) and P(2) liquid crystalline phases.