Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

From environmental monitoring to point-of-care biofluid analysis, rapid ion determination requires robust analytical tools. In recent years, driven by the development of materials science and processing technology, solid-contact ion-selective electrodes (SC-ISEs) with high-performance functional materials and creative structures have shown great potential for routine and portable ion detection. In particular, the introduction of nanomaterials as ion-to-electron transducers and the adoption of different performance enhancement strategies have significantly promoted the development of SC-ISEs. Besides, with the increasing miniaturization, flexibility, and dependability of SC-ISEs, this field has gradually begun to evolve from conventional potentiometric ion sensing to integrated sensing systems with broader application scenarios. This comprehensive review covers pioneering research on functional materials and state-of-the-art technologies for the construction of SC-ISEs, with an emphasis on new development trends and applications.

Recent advances in solid-contact ion-selective electrodes: functional materials, transduction mechanisms, and development trends.

Polymer inclusion membranes (PIMs) in chemical analysis - A review.

Membranes are widely used in modern technology. The demand for different types of membranes and membrane processes is increasing every year. This review summarizes the current state of the art and prospects of membrane science developments including membrane materials for gas separation, pervaporation, and pressure-driven membrane processes; ion-exchange, hybrid, and track-etched membranes; membranes for electrochemical sensors; and mathematical modeling of membrane separation processes and ion and water transport in membrane systems. Studies aimed at improving the selectivity and performance of membranes and their stability are surveyed. New approaches to the synthesis and modification of membranes as well as their advanced applications are discussed.

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Prospects of Membrane Science Development

Diverse Applications of Ionic Liquids: A Comprehensive Review

The recent advances in the theory and practice of potentiometric, conductometric and optical sensors based on ionophores are critically reviewed. The role of the heterogeneity of the sensor/sample systems is emphasized, and it is shown that due to this heterogeneity such sensors respond to the analyte activities rather than to concentrations. The basics of the origin of the response of all three kinds of ionophore-based sensors are briefly described. The use of novel sensor materials, new preparation and application techniques of the sensors as well as advances in theoretical treatment of the sensor response are analyzed using literature sources published mainly from 2012 to 2014. The basic achievements made in the past are also addressed when necessary for better understanding of the trends in the field of ionophore-based sensors. The bibliography includes 295 references.

http://iopscience.iop.org/article/10.1070/RCR4506/pdf

Advances and trends in ionophore-based chemical sensors

Linear Nernstian response is obtained for a neutral ionophore-based Ca2+-selective electrode down to 10−10 M CaCl2 by means of galvanostatic polarization. The densities of the applied cathodic curr...

Obtaining Nernstian Response of a Ca2+-Selective Electrode in a Broad Concentration Range by Tuned Galvanostatic Polarization

http://www.elch.chem.msu.ru/rus/peshkova.pdf

Maria A. Peshkova

Papers

Advances and trends in ionophore-based chemical sensors

Obtaining Nernstian Response of a Ca2+-Selective Electrode in a Broad Concentration Range by Tuned Galvanostatic Polarization

Estimation of ion-site association constants in ion-selective electrode membranes by modified segmented sandwich membrane method

Improvement of the upper limit of the ISE Nernstian response by tuned galvanostatic polarization

Impact of the Electrolyte Co-Extraction to the Response of the Ionophore-based Ion-Selective Electrodes