Development of complex classical force fields through force matching to ab initio data: Application to a room-temperature ionic liquid

Recent experimental neutron diffraction data and ab initio molecular dynamics simulation of the ionic liquid dimethylimidazolium chloride ([dmim]Cl) have provided a structural description of the system at the molecular level. However, partial radial distribution functions calculated from the latter, when compared to previous classical simulation results, highlight some limitations in the structural description offered by force fieldbased simulations. With the availability of ab initio data it is possible to improve the classical description of [dmim]Cl by using the force matching approach, and the strategy for fitting complex force fields in their original functional form is discussed. A self-consistent optimization method for the generation of classical potentials of general functional form is presented and applied, and a force field that better reproduces the observed first principles forces is obtained. When used in simulation, it predicts structural data which reproduces more faithfully that observed in the ab initio studies. Some possible refinements to the technique, its application, and the general suitability of common potential energy functions used within many ionic liquid force fields are discussed.

On the Problems of Mixing RCTs with Qualitative Research: The Case of the MRC Framework for the Evaluation of Complex Healthcare Interventions

In the perceived hierarchy of research designs, the results from randomized controlled trials are considered to provide the highest level of evidence. Indeed these trials have been upheld as the gold standard in research. The benefits and limitations of the randomized controlled trial as a method of evaluating the effectiveness of healthcare interventions are presented. The article then examines the different levels of complexity within healthcare interventions and the problems this poses in determining effectiveness. In an effort to provide a solution to this problem, the Medical Research Council produced a framework to assist investigators to develop and evaluate complex healthcare interventions. The framework is described with reference to an example of implementing and evaluating protocols for weaning patients in the intensive care unit. The framework is critiqued on the basis that it involves an ambiguous or contradictory ontology, which fails to articulate the relationship between the positivism of randomized controlled trials with the relativism of qualitative approaches. It is concluded that the use of realist strategies in combination with randomized controlled trials provides the most coherent solution to this quandary

Electromagnetic wave diffraction from an infinite array of complex-shaped microstrip reflectors

A numerical-analytical method is developed for solving surface integral equations (IEs) describing electromagnetic wave diffraction from arrays of complex-shaped planar reflectors. Solutions to these equations are regularized via analytical transformation of the separated singular part of the matrix kernel. Basis functions satisfying the metal-edge condition are determined on the entire surface of the complex region. The amplitude and phase responses of arrays consisting of polygonal reflectors are numerically investigated.

Monte Carlo simulation of complex cohesive fracture in random heterogeneous quasi-brittle materials

A numerical method is developed to simulate complex two-dimensional crack propagation in quasi-brittle materials considering random heterogeneous fracture properties. Potential cracks are represented by pre-inserted cohesive elements with tension and shear softening constitutive laws modelled by spatially varying Weibull random fields. Monte Carlo simulations of a concrete specimen under uni-axial tension were carried out with extensive investigation of the effects of important numerical algorithms and material properties on numerical efficiency and stability, crack propagation processes and load-carrying capacities. It was found that the homogeneous model led to incorrect crack patterns and load–displacement curves with strong mesh-dependence, whereas the heterogeneous model predicted realistic, complicated fracture processes and load-carrying capacity of little mesh-dependence. Increasing the variance of the tensile strength random fields with increased heterogeneity led to reduction in the mean peak load and increase in the standard deviation. The developed method provides a simple but effective tool for assessment of structural reliability and calculation of characteristic material strength for structural design.

Evaluation of a substructured soft Real-time Hybrid Test for performing Seismic analysis of complex structural systems

The hybrid test method is a relatively recently developed dynamic testing technique that uses numerical modelling combined with simultaneous physical testing. The concept of substructuring allows the critical or highly nonlinear part of the structure that is difficult to numerically model with accuracy to be physically tested whilst the remainder of the structure, that has a more predictable response, is numerically modelled. In this paper, a substructured soft-real time hybrid test is evaluated as an accurate means of performing seismic tests of complex structures. The structure analysed is a three-storey, two-by-one bay concentrically braced frame (CBF) steel structure subjected to seismic excitation. A ground storey braced frame substructure whose response is critical to the overall response of the structure is tested, whilst the remainder of the structure is numerically modelled. OpenSees is used for numerical modelling and OpenFresco is used for the communication between the test equipment and numerical model. A novel approach using OpenFresco to define the complex numerical substructure of an X-braced frame within a hybrid test is also presented. The results of the hybrid tests are compared to purely numerical models using OpenSees and a simulated test using a combination of OpenSees and OpenFresco. The comparative results indicate that the test method provides an accurate and cost effective procedure for performing
full scale seismic tests of complex structural systems.

TLM2.0 based timing accurate modeling method for complex NoC systems

Scalability and efficiency of on-chip communication of emerging Multiprocessor System-on-Chip (MPSoC) are critical design considerations. Conventional bus based interconnection schemes no longer fit for MPSoC with a large number of cores. Networks-on-Chip (NoC) is widely accepted as the next generation interconnection scheme for large scale MPSoC. The increase of MPSoC complexity requires fast and accurate system-level modeling techniques for rapid modeling and veri-fication of emerging MPSoCs. However, the existing modeling methods are limited in delivering the essentials of timing accuracy and simulation speed. This paper proposes a novel system-level Networks-on-Chip (NoC) modeling method, which is based on SystemC and TLM2.0 and capable of delivering timing accuracy close to cycle accurate modeling techniques at a significantly lower simulation cost. Experimental results are presented to demonstrate the proposed method. ©2010 IEEE.

A high resolution study of complex organic molecules in hot cores

We present the results of a line identification analysis using data from the IRAM Plateau de Bure Inferferometer, focusing on six massive star-forming hot cores: G31.41+0.31, G29.96-0.02, G19.61-0.23, G10.62-0.38, G24.78+0.08A1 and G24.78+0.08A2. We identify several transitions of vibrationally excited methyl formate (HCOOCH$_3$) for the first time in these objects as well as transitions of other complex molecules, including ethyl cyanide (C$_2$H$_5$CN), and isocyanic acid (HNCO). We also postulate a detection of one transition of glycolaldehyde (CH$_2$(OH)CHO) in two new hot cores. We find G29.96-0.02, G19.61-0.23, G24.78+0.08A1 and 24.78+0.08A2 to be chemically very similar. G31.41+0.31, however, is chemically different: it manifests a larger chemical inventory and has significantly larger column densities. We suggest that it may represent a different evolutionary stage to the other hot cores in the sample, or it may surround a star with a higher mass. We derive column densities for methyl formate in G31.41+0.31, using the rotation diagram method, of $\times$10$^{17}$ cm$^{-2}$ and a T$_{rot}$ of $\sim$170 K. For G29.96-0.02, G24.78+0.08A1 and G24.78+0.08A2, glycolaldehyde, methyl formate and methyl cyanide all seem to trace the same material and peak at roughly the same position towards the dust emission peak. For G31.41+0.31, however, glycolaldehyde shows a different distribution to methyl formate and methyl cyanide and seems to trace the densest, most compact inner part of hot cores.

Carreira Alkynylations with Paraformaldehyde. A Mild and Convenient Protocol for the Hydroxymethylation of Complex Base-SensitiveTerminal Acetylenes via Alkynylzinc Triflates

A new synthetic protocol for the hydroxymethylation of terminal acetylenes is described that involves stoichiometric Carreira alkynylation with solid paraformaldehyde (HO[CH₂O]_nH) in PhMe at 60 ^oC. Significantly, the method can be successfully applied on acetylenes that possess base-sensitive ester functionality and heterocyclic rings that readily undergo metallation. While N-methylephedrine (NME) is generally the best Zn(OTf)₂-coordinating ligand for promoting hydroxymethylation, TMEDA can serve as a replacement.

A method of false coincidence removal from measurements of quadruple coincidences between two photoelectrons and two photoions generated in molecular double photoionization

The removal of false coincidences from measurements of coincidences between two photoelectrons and one or two ions formed in molecular double photoionization is described. False coincidences arise by several mechanisms; experimental procedures and mathematical formulae required to remove all the different false coincidence contributions are described. Sample spectra taken of the double photoionization of carbon dioxide are presented to illustrate the method of false coincidence subtraction.