Reaching multi‐nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling

We report an enhanced sampling technique that allows to reach the multi‐nanosecond timescale in quantum mechanics/molecular mechanics molecular dynamics simulations. The proposed technique, called horsetail sampling, is a specific type of multiple molecular dynamics approach exhibiting high parallel efficiency. It couples a main simulation with a large number of shorter trajectories launched on independent processors at periodic time intervals. The technique is applied to study hydrogen peroxide at the water liquid–vapor interface, a system of considerable atmospheric relevance. A total simulation time of a little more than 6 ns has been attained for a total CPU time of 5.1 years representing only about 20 days of wall‐clock time. The discussion of the results highlights the strong influence of the solvation effects at the interface on the structure and the electronic properties of the solute. © 2017 Wiley Periodicals, Inc.     

Poly(3‐hexylthiophene) aggregation at solvent–solvent interfaces

The aggregation behavior of P3HT is investigated at the interface of orthogonal solvents for P3HT. The changeable characteristics of P3HT aggregate dispersions, for example, extent of aggregation and intrachain order, are studied by varying (1) the interfacial area, (2) the poor solvent used to induce aggregation – dichloromethane (DCM), hexane (HEX), and acetonitrile (AcN) – and (3) the relative composition of the good solvent, chloroform (CF), and poor solvents. The results are compared to those observed using rapid injection of the solvent. Miscibility gap values (Δδ) provide a reasonable justification of the assembly behavior of P3HT in the solvent mixtures in terms of the kinetics of polymer aggregation and the kinetics of solvent mixing at the interface. Atomic force microscopy (AFM) is used to analyze the morphology of films processed from dispersions with disparate characteristics, but having the same solvent composition, for example, 70:30 CF:HEX or 60:40 CF:DCM. Based on the disparity of the kinetics and miscibility gap values, the prevalence of specific structural motifs in the films, for example, spheroids (globules) and fibers, is effectively rationalized in terms of the structural attributes of the aggregates in the liquid phase rather than the evaporation rate (boiling point) differences of the solvents in the mixture. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018 , 56, 999–1011     

Cyclic welding behavior of covalent adaptable network polymers

Surface welding effect of covalent adaptable network (CAN) polymers enables self‐healing, reprocessing and recycling of thermosets, but little is known about their welding behaviors during repeated welding‐peeling cycles. In this article, we study the cyclic welding effect of an epoxy based thermal‐sensitive CAN. Surface roughness is generated by rubbing the sample on sandpapers with different grid sizes. The welding‐peeling cycles are repeated on the same pair of samples for five times, with roughness amplitude and interfacial fracture energy measured in each cycle. It is shown that the roughness gradually decreases during the repeated welding cycles, especially when a long welding time or high welding pressure is applied. Even though lower roughness amplitude promotes the contact area, the interfacial fracture energy reduces due to the increased BER activation energy after long‐time heating. A multiscale constitutive model is adopted, where we incorporate an explicit expression of interfacial contact area as a function of root‐mean‐square roughness parameter. The model is able to capture the evolving interfacial fracture energy during repeated welding cycles by using the measured roughness parameter, network modulus and BER activation energy. The study provides theoretical basis for the design and applications of CANs involving cyclic welding‐peeling operations. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018 , 56, 402–413.     

On modifying properties of polymeric melts by nanoscopic particles

We study geometric and energetic factors that partake in modifying properties of polymeric melts via inserting well‐dispersed nanoscopic particles (NP). Model systems are cis‐1,4‐polybutadiene melts including a single atomic clusters of size varied in the range 10–150 atoms (3–7 Å in radius; 0.1–1.5% v/v). We modify the interactions between the chains and the particle by tuning attractive van der Waals interactions. Using molecular dynamics, we study equilibrium fluctuations and dynamical properties at the interface. The NPs move in the polymer matrix in two different regimes corresponding to trapped and free diffusion, depending on the NP size. Furthermore, degree of crowding around the NP by the polymer chains is quantified. Effect of NP size and interaction strength both on volume and volumetric fluctuations is manifested in mechanical properties, quantified here by bulk modulus, K. Tuning NP size and nonbonded interactions results in ～15% enhancement in K by addition of a maximum of 1.5% v/v NP. © 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2012     

Open Augmented Reality Standards： Current Activities in Standards- Development Organizations

Augmented reality (AR) has emerged from research laboratories and is now being accepted in other domains as an attractive way of visualizing information.Before AR can be used in the mass market,there are a number of obstacles that need to be overcome.Several of these can be overcome by adopting open standards.A global grassroots community seeking open,interoperable AR content and experiences began to take shape in early 2010.This community is working collaboratively to reduce the barriers to the flow of data from content provider to AR end user.Standards development organizations and industry groups that provide open interfaces for AR meet regularly to provide updates,identify complementary work,and seek harmonization.The community also identifies deployer and implementer needs,communicates requirements,and discusses emerging challenges that could be resolved with standards.In this article,we describe current activities in international standards-development organizations.We summarize the AR standards gap analysis and shed light on special considerations for using standards in mobile AR.     

The role of the electrode configuration on the electrical properties of small-molecule semiconductor thin-films

This paper presents a systematic analysis of the electrode configuration influence on the electrical properties of organic semiconductor (OSC) thin-film devices. We have fabricated and electrically characterized a set of planar two-terminal devices. The differences in I-V characteristics between the top and bottom contact structures are presented and analyzed. Top-contact configurations have a linear current vs. electric field behavior, while the bottom-electrode devices display a transition from ohmic to space-charge-limited conduction regime. The transition is temperature- and thickness-dependent. Finite-element calculations show that when the OSC film is connected using top electrodes, the current flows through the OSC bulk region. On the other hand, the bottom-electrode configuration allows most of the current to flow near the OSC/substrate interface. The current probes interfacial states resulting in a space-charge conduction regime. The results shed some light on the so-called “contact effects” commonly observed in organic thin-film transistors. The findings presented here have implications for both the understanding of the charge transport in OSC films and the design of organic semiconductor devices.     

Jitter tolerance calibration for high-speed serial interfaces

A jitter tolerance calibration test bench suitable for high speed serial interfaces (HSSI) using verilog-AMS is proposed in this paper. The jitter tolerance simulation environment can be easily parameterized in order to be compliant to any HSSI standard specification. As an example, the proposed solution is applied for the jitter tolerance simulation and characterization of the most updated M-PHY ver.3 HSSI standard for mobile applications. A comprehensive method for the calculation of the jitter noise frequency ingredients and the calibration of jitter noise sources is also proposed resulting a jitter tolerance mask compliant with the M-PHY ver.3 specifications. Using the proposed implementation the transistor level and behavioral modules co-simulation time could be significantly minimized.