Structure and Phase Transitions of Alkyl Chains on Mica

We use molecular dynamics as a tool to understand the structure and phase transitions [Osman et. al. J. Phys. Chem. B 2000, 104, 4433; 2002, 106, 653] in alkylammonium micas. The consistent force field 91 is extended for accurate simulation of mica and related minerals. We investigate mica sheets with 12 octadecyltrimethylammonium (C18) ions or 12 dioctadecyldimethylammonium (2C18) ions, respectively, as single and layered structures at different temperatures with periodicity in the xy plane by NVT dynamics. The alkylammonium ions reside preferably above the cavities in the mica surface with an aluminum-rich boundary. The nitrogen atoms are 380 to 390 pm distant to the superficial silicon-aluminum plane. With increasing temperature, rearrangements of C18 ions on the mica surface are found, while 2C18 ions remain tethered due to geometric restraints. We present basal-plane spacings in the duplicate structures, tilt angles of the alkyl chains, and gauche-trans ratios to analyze the chain conformation. Also, the individual phase transitions of the two systems on heating are explained. Where experimental data are available, the agreement is very good. We propose a geometric parameter lamba for the saturation of the surface with alkyl chains, which determines the preferred self-assembly pattern, i.e., islands, intermediate, or continuous. Lambda also determines the tilt angles in continuous layers on mica or other surfaces. The thermal decomposition appears to be a Hofmann elimination with mica as a base-template.Comment: 45 pages with 6 tables and 5 figure

The Melting Point of Crystalline Copolymers – Applying Materials Simulation

The defect Gibbs energy of hydroxyvalerate comonomer inclusions into the crystals made up by random copolymers of poly(β-hydroxybutyrate-co-β-hydroxyvalerate) (PHB/HV) is calculated by means of the thermodynamic integration approach. The result obtained for a single inclusion is in excellent agreement with those obtained by fitting experimental melting temperature and cocrystal composition data. On decomposing the Gibbs energy, it is found that the crystallization entropy contributes the dominant part of the defect Gibbs energy. Our calculations on multi-inclusion crystals show that the Gibbs energy strongly decreases when the comonomers aggregate in a preferred pattern. Further information to the design of isomorphic copolymers is obtained from these calculations

A mathematical approach to a low power FFT architecture

Journal ArticleArchitecture and circuit design are the two most effective means of reducing power in CMOS VLSI. Mathematical manipulations have been applied to create a power efficient architecture of an FFT. This architecture has been implemented in asynchronous circuit technology that achieves significant power reduction over other FFT architectures. Multirate signal processing concepts are applied to the FFT to localize communication and remove the need for globally shared results in the FFT computation. A novel architecture is produced from the polyphase components that is mapped to an synchronous implementation. The asynchronous design continues the localization of communication and can be designed using standard cell libraries such as radiation-tolerant libraries for space electronics. We present a methodology based on multirate signal processing techniques and asynchronous design style that supports significant reduction in power over conventional design practices. A test chip implementing part of this design has been fabricated and power comparisons have been made

Multirate as a hardware paradigm

Journal ArticleArchitecture and circuit design are the two most effective means of reducing power in CMOS VLSI. Mathematical manipulations, based on applying ideas from multirate signal processing have been applied to create high performance, low power architectures. To illustrate this approach, two case studies are presented - one concerns the design of a fast Fourier transforms(FFT) device, while the other one is concerned with the design of analog-to-digital converters