Phase diagram of a hard-sphere system in a quenched random potential: A numerical study

We report numerical results for the phase diagram in the density-disorder plane of a hard-sphere system in the presence of quenched, random, pinning disorder. Local minima of a discretized version of the Ramakrishnan-Yussouff free energy functional are located numerically and their relative stability is studied as a function of the density and the strength of disorder. Regions in the phase diagram corresponding to liquid, glassy, and nearly crystalline states are mapped out, and the nature of the transitions is determined. The liquid to glass transition changes from first to second order as the strength of the disorder is increased. For weak disorder, the system undergoes a first-order crystallization transition as the density is increased. Beyond a critical value of the disorder strength, this transition is replaced by a continuous glass transition. Our numerical results are compared with those of analytical work on the same system. Implications of our results for the field-temperature phase diagram of type-II superconductors are discussed.

Polymeereill�� stabiloitu amorfinen formulaatio

Nowadays growing number of new active pharmaceutical ingredients (API) have large molecular weight and are hydrophobic. The energy of their crystal lattice is bigger and polarity has decreased. This leads to weakened solubility and dissolution rate of the drug. These properties can be enhanced for example by amorphization. Amorphous form has the best dissolution rate in the solid state. In the amorphous form drug molecules are randomly arranged, so the energy required to dissolve molecules is lower compared to the crystalline counterpart. The disadvantage of amorphous form is that it is unstable. Amorphous form tends to crystallize. Stability of amorphous form can be enhanced by adding an adjuvant to drug product. Adjuvant is usually a polymer. Polymers prevent crystallization both by forming bonds with API molecules and by steric hindrance. The key thing in stabilizing amorphous form is good miscibility between API and polymer. They have to be mixed in a molecular level so that the polymer is able to prevent crystallization. The aim of this work was to study miscibility of drug and polymer and stability of their dispersion with different analytical methods. Amorphous dispersions were made by rotary evaporator and freeze dryer. Amorphicity was confirmed with X-ray powder diffraction (XRPD) right after preparation. Itraconazole and theophylline were the chosen molecules to be stabilized. Itraconazole was expected to be easier and theophylline more difficult to stabilize. Itraconazole was stabilized with HPMC and theophylline was stabilized with PVP. Miscibility was studied with XRPD and differential scanning calorimetry (DSC). In addition it was studied with polarized light microscope if miscibility was possible to see visually. Dispersions were kept in stressed conditions and the crystallization was analyzed with XRPD. Stability was also examined with isothermal microcalorimetry (IMC). The dispersion of itraconazole and theophylline 40/60 (w/w) was completely miscible. It was proved by linear combination of XRPD results and single glass transition temperature in DSC. Homogenic well mixed film was observed with light microscope. Phase separation was observed with other compositions. Dispersions of theophylline and PVP mixed only partly. Stability of itraconazole dispersions were better than theophylline dispersions which were mixed poorer. So miscibility was important thing considering stability. The results from isothermal microcalorimetry were similar to results from conventional stability studies. Complementary analytical methods should be used when studying miscibility so that the results are more reliable. Light microscope is one method in addition to mostly used XRPD and DSC. Analyzing light microscope photos is quite subjective but it gives an idea of miscibility. Isothermal microcalorimetry can be one option for conventional stability studies. If right conditions can be made where the crystallization is not too fast, it may be possible to predict stability with isothermal microcalorimetry.

Investigations on the melting and bending modulus of polymer grafted bilayers using dissipative particle dynamics

Understanding the influence of polymer grafted bilayers on the physicomechanical properties of lipid membranes is important while developing liposomal based drug delivery systems. The melting characteristics and bending moduli of polymer grafted bilayers are investigated using dissipative particle dynamics simulations as a function of the amount of grafted polymer and lipid tail length. Simulations are carried out using a modified Andersen barostat, whereby the membrane is maintained in a tensionless state. For lipids made up of four to six tail beads, the transition from the low temperature L-beta phase to the L-alpha phase is lowered only above a grafting fraction of G(f)=0.12 for polymers made up of 20 beads. Below G(f)=0.12 small changes are observed only for the HT4 bilayer. The bending modulus of the bilayers is obtained as a function of G(f) from a Fourier analysis of the height fluctuations. Using the theory developed by Marsh Biochim. Biophys. Acta 1615, 33 (2003)] for polymer grafted membranes, the contributions to the bending modulus due to changes arising from the grafted polymer and bilayer thinning are partitioned. The contributions to the changes in kappa from bilayer thinning were found to lie within 11% for the lipids with four to six tail beads, increasing to 15% for the lipids containing nine tail beads. The changes in the area stretch modulus were also assessed and were found to have a small influence on the overall contribution from membrane thinning. The increase in the area per head group of the lipids was found to be consistent with the scalings predicted by self-consistent mean field results. (C) 2010 American Institute of Physics.

Crystallization characteristics of vitrovac 4040 (Fe39Ni39Mo4Si6B12)

The metallic glass Vitrovac 4040 with the composition Fe39Ni39Mo4Si6B12 crystallizes in the order alpha-Fe, hexagonal Ni5Si2 and gamma-(Fe,Ni,Mo) by primary, secondary and polymorphic modes, respectively. The activation energies determined from the non-isothermal kinetics using Kissinger method turn out to be 490, 550 and 449 kJ.mol-1 for the above crystallization reactions. It has been observed that alpha transforms to gamma during annealing. Further, the bct (Fe1-xNix)3B phase has been identified when the glass is annealed above 1023 K.

Physicochemical behaviour of polyperoxide

Polymeric peroxides are equimolar alternating copolymers formed by the reaction of vinyl monomers with oxygen. Physicochemical studies on the microstructure and chain dynamics of poly(styrene peroxide) PSP were first carried out by Cais and Bovey. We have found that polyperoxides are formed as main intermediates in solid-propellant combustion by the interaction of the monomer and oxygen generated by the decomposition of the polymeric binder and the oxidizer ammonium perchlorate. The experimentally determined heat of degradation and that calculated from thermochemical considerations reveal that polyperoxides undergo highly exothermic primary degradation, the rate-controlling step being the O-O bond dissociation. A random-chain scission mechanism for the thermal degradation of polyperoxides has been proposed. The prediction of unusual exothermic degradation of polyperoxides has resulted in the discovery of an interesting new phenomenon of 'autopyrolysability' in polymers. Several new polyperoxides based on vinyl naphthalene have been synthesized. We have also found that PSP, in conjunction with amines, can be used as initiator at ambient temperature for the radical polymerization of vinyl monomers.

In-Network Computation in Random Wireless Networks: A PAC Approach to Constant Refresh Rates with Lower Energy Costs

We propose a method to compute a probably approximately correct (PAC) normalized histogram of observations with a refresh rate of Theta(1) time units per histogram sample on a random geometric graph with noise-free links. The delay in computation is Theta(root n) time units. We further extend our approach to a network with noisy links. While the refresh rate remains Theta(1) time units per sample, the delay increases to Theta(root n log n). The number of transmissions in both cases is Theta(n) per histogram sample. The achieved Theta(1) refresh rate for PAC histogram computation is a significant improvement over the refresh rate of Theta(1/log n) for histogram computation in noiseless networks. We achieve this by operating in the supercritical thermodynamic regime where large pathways for communication build up, but the network may have more than one component. The largest component however will have an arbitrarily large fraction of nodes in order to enable approximate computation of the histogram to the desired level of accuracy. Operation in the supercritical thermodynamic regime also reduces energy consumption. A key step in the proof of our achievability result is the construction of a connected component having bounded degree and any desired fraction of nodes. This construction may also prove useful in other communication settings on the random geometric graph.

Random-Restart Reactive Tabu Search Algorithm for Detection in Large-MIMO Systems

We present a low-complexity algorithm based on reactive tabu search (RTS) for near maximum likelihood (ML) detection in large-MIMO systems. The conventional RTS algorithm achieves near-ML performance for 4-QAM in large-MIMO systems. But its performance for higher-order QAM is far from ML performance. Here, we propose a random-restart RTS (R3TS) algorithm which achieves significantly better bit error rate (BER) performance compared to that of the conventional RTS algorithm in higher-order QAM. The key idea is to run multiple tabu searches, each search starting with a random initial vector and choosing the best among the resulting solution vectors. A criterion to limit the number of searches is also proposed. Computer simulations show that the R3TS algorithm achieves almost the ML performance in 16 x 16 V-BLAST MIMO system with 16-QAM and 64-QAM at significantly less complexities than the sphere decoder. Also, in a 32 x 32 V-BLAST MIMO system, the R3TS performs close to ML lower bound within 1.6 dB for 16-QAM (128 bps/Hz), and within 2.4 dB for 64-QAM (192 bps/Hz) at 10(-3) BER.

Random sequential multilayer deposition of different���sized k mers on a one dimensional infinite substrate

Kinetics of random sequential, irreversible multilayer deposition of macromolecules of two different sizes on a one dimensional infinite lattice is analyzed at the mean field level. A formal solution for the corresponding rate equation is obtained. The Jamming limits and the distribution of gaps of exact sizes are discussed. In the absence of screening, the jamming limits are shown to be the same for all the layers. A detailed analysis for the components differing by one monomer unit is presented. The small and large time behaviors and the dependence of the individual jamming limits of the k mers and (k���1) mers on k and the rate parameters are analyzed.

Computation of restoration of ligand response in the random kinetics of a prostate cancer cell signaling pathway

Mutation and/or dysfunction of signaling proteins in the mitogen activated protein kinase (MAPK) signal transduction pathway are frequently observed in various kinds of human cancer. Consistent with this fact, in the present study, we experimentally observe that the epidermal growth factor (EGF) induced activation profile of MAP kinase signaling is not straightforward dose-dependent in the PC3 prostate cancer cells. To find out what parameters and reactions in the pathway are involved in this departure from the normal dose-dependency, a model-based pathway analysis is performed. The pathway is mathematically modeled with 28 rate equations yielding those many ordinary differential equations (ODE) with kinetic rate constants that have been reported to take random values in the existing literature. This has led to us treating the ODE model of the pathways kinetics as a random differential equations (RDE) system in which the parameters are random variables. We show that our RDE model captures the uncertainty in the kinetic rate constants as seen in the behavior of the experimental data and more importantly, upon simulation, exhibits the abnormal EGF dose-dependency of the activation profile of MAP kinase signaling in PC3 prostate cancer cells. The most likely set of values of the kinetic rate constants obtained from fitting the RDE model into the experimental data is then used in a direct transcription based dynamic optimization method for computing the changes needed in these kinetic rate constant values for the restoration of the normal EGF dose response. The last computation identifies the parameters, i.e., the kinetic rate constants in the RDE model, that are the most sensitive to the change in the EGF dose response behavior in the PC3 prostate cancer cells. The reactions in which these most sensitive parameters participate emerge as candidate drug targets on the signaling pathway. (C) 2011 Elsevier Ireland Ltd. All rights reserved.

Influence of Substrate Temperature and Deposition Rate on Structural and Mechanical Properties of Shape Memory NiTi Films

NiTi thin films deposited by DC magnetron sputtering of an alloy (Ni/Ti:45/55) target at different deposition rates and substrate temperatures were analyzed for their structure and mechanical properties. The crystalline structure, phase-transformation and mechanical response were characterized by X-ray diffraction (XRD), Differential Scanning Calorimetry (DSC) and Nano-indentation techniques, respectively. The films were deposited on silicon substrates maintained at temperatures in the range 300 to 500 degrees C and post-annealed at 600 degrees C for four hours to ensure film crystallinity. Films deposited at 300 degrees C and annealed for 600 degrees C have exhibited crystalline behavior with Austenite phase as the prominent phase. Deposition onto substrates held at higher deposition temperatures (400 and 500 degrees C) resulted in the co-existence of Austenite phase along with Martensite phase. The increase in deposition rates corresponding to increase in cathode current from 250 to 350 mA has also resulted in the appearance of Martensite phase as well as improvement in crystallinity. XRD analysis revealed that the crystalline film structure is strongly influenced by process parameters such as substrate temperature and deposition rate. DSC results indicate that the film deposited at 300 degrees C had its crystallization temperature at 445 degrees C in the first thermal cycle, which is further confirmed by stress temperature response. In the second thermal cycle the Austenite and Martensite transitions were observed at 75 and 60 degrees C respectively. However, the films deposited at 500 degrees C had the Austenite and Martensite transitions at 73 and 58 degrees C, respectively. Elastic modulus and hardness values increased from 93 to 145 GPa and 7.2 to 12.6 GPa, respectively, with increase in deposition rates. These results are explained on the basis of change in film composition and crystallization. (C) 2010 Published by Elsevier Ltd

Structured systems methodology for evaluation of random interruptions in continuous process type manufacturing systems

A structured systems methodology was developed to analyse the problems of production interruptions occurring at random intervals in continuous process type manufacturing systems. At a macro level the methodology focuses on identifying suitable investment policies to reduce interruptions of a total manufacturing system that is a combination of several process plants. An interruption-tree-based simulation model was developed for macroanalysis. At a micro level the methodology focuses on finding the effects of alternative configurations of individual process plants on the overall system performance. A Markov simulation model was developed for microlevel analysis. The methodology was tested with an industry-specific application.

Mean first passage time approach to the problem of optimal barrier subdivision for Kramer's escape rate

We consider the effect of subdividing the potential barrier along the reaction coordinate on Kramer's escape rate for a model potential, Using the known supersymmetric potential approach, we show the existence of an optimal number of subdivisions that maximizes the rate, We cast the problem as a mean first passage time problem of a biased random walker and obtain equivalent results, We briefly summarize the results of our investigation on the increase in the escape rate by placing a blow-torch in the unstable part of one of the potential wells. (C) 1999 Elsevier Science B.V. All rights reserved.

Calorimetric studies on 2TeO(2)-V2O5 glasses

Glasses of the composition 2TeO(2)-V2O5 were fabricated via the conventional melt-quenching technique. The amorphous and the glassy nature of the as-quenched samples were confirmed by X-ray powder diffraction (XRD) and differential scanning calorimetry (DSC), respectively. The glass transition and crystallization parameters were evaluated under non-isothermal conditions using DSC. X-ray diffraction studies confirmed the presence of partially oriented crystallites in the heat-treated glasses. Kauzmann temperature (lower bound for the kinetically observed glass transition) was deduced from the heating rate dependent glass transition and crystallization temperatures.

X-Codes: A Low Complexity Full-Rate High-Diversity Achieving Precoder for TDD MIMO Systems

We consider a time division duplex multiple-input multiple-output (nt �� nr MIMO). Using channel state information (CSI) at the transmitter, singular value decomposition (SVD) of the channel matrix is performed. This transforms the MIMO channel into parallel subchannels, but has a low overall diversity order. Hence, we propose X-Codes which achieve a higher diversity order by pairing the subchannels, prior to SVD preceding. In particular, each pair of information symbols is encoded by a fixed 2 �� 2 real rotation matrix. X-Codes can be decoded using nr very low complexity two-dimensional real sphere decoders. Error probability analysis for X-Codes enables us to choose the optimal pairing and the optimal rotation angle for each pair. Finally, we show that our new scheme outperforms other low complexity precoding schemes.

Single real-symbol decodable, high-rate, distributed space-time block codes

A scheme to apply the rate-1 real orthogonal designs (RODs) in relay networks with single real-symbol decodability of the symbols at the destination for any arbitrary number of relays is proposed. In the case where the relays do not have any information about the channel gains from the source to themselves, the best known distributed space time block codes (DSTBCs) for k relays with single real-symbol decodability offer an overall rate of complex symbols per channel use. The scheme proposed in this paper offers an overall rate of 2/2+k complex symbol per channel use, which is independent of the number of relays. Furthermore, in the scenario where the relays have partial channel information in the form of channel phase knowledge, the best known DSTBCs with single real-symbol decodability offer an overall rate of 1/3 complex symbols per channel use. In this paper, making use of RODs, a scheme which achieves the same overall rate of 1/3 complex symbols per channel use but with a decoding delay that is 50 percent of that of the best known DSTBCs, is presented. Simulation results of the symbol error rate performance for 10 relays, which show the superiority of the proposed scheme over the best known DSTBC for 10 relays with single real-symbol decodability, are provided.