Molecular/Cluster Statistical Thermodynamics Methods To Simulate Quasi-Static Deformations At Finite Temperature

The rapid evolution of nanotechnology appeals for the understanding of global response of nanoscale systems based on atomic interactions, hence necessitates novel, sophisticated, and physically based approaches to bridge the gaps between various length and time scales. In this paper, we propose a group of statistical thermodynamics methods for the simulations of nanoscale systems under quasi-static loading at finite temperature, that is, molecular statistical thermodynamics (MST) method, cluster statistical thermodynamics (CST) method, and the hybrid molecular/cluster statistical thermodynamics (HMCST) method. These methods, by treating atoms as oscillators and particles simultaneously, as well as clusters, comprise different spatial and temporal scales in a unified framework. One appealing feature of these methods is their "seamlessness" or consistency in the same underlying atomistic model in all regions consisting of atoms and clusters, and hence can avoid the ghost force in the simulation. On the other hand, compared with conventional MD simulations, their high computational efficiency appears very attractive, as manifested by the simulations of uniaxial compression and nanoindenation. (C) 2008 Elsevier Ltd. All rights reserved.

Response of vegetation in the Qinghai-Tibet Plateau to global warming

IEECAS SKLLQG

Cellular automata: Simulating alpine tundra vegetation dynamics in response to global warming

This study attempts to model alpine tundra vegetation dynamics in a tundra region in the Qinghai Province of China in response to global warming. We used Raster-based cellular automata and a Geographic Information System to study the spatial and temporal vegetation dynamics. The cellular automata model is implemented with IDRISI's Multi-Criteria Evaluation functionality to simulate the spatial patterns of vegetation change assuming certain scenarios of global mean temperature increase over time. The Vegetation Dynamic Simulation Model calculates a probability surface for each vegetation type, and then combines all vegetation types into a composite map, determined by the maximum likelihood that each vegetation type should distribute to each raster unit. With scenarios of global temperature increase of I to 3 degrees C, the vegetation types such as Dry Kobresia Meadow and Dry Potentilla Shrub that are adapted to warm and dry conditions tend to become more dominant in the study area.

An Integrated Evolutionary Algorithm for Expensive Global Optimization

We propose an integrated algorithm named low dimensional simplex evolution extension (LDSEE) for expensive global optimization in which only a very limited number of function evaluations is allowed. The new algorithm accelerates an existing global optimization, low dimensional simplex evolution (LDSE), by using radial basis function (RBF) interpolation and tabu search. Different from other expensive global optimization methods, LDSEE integrates the RBF interpolation and tabu search with the LDSE algorithm rather than just calling existing global optimization algorithms as subroutines. As a result, it can keep a good balance between the model approximation and the global search. Meanwhile it is self-contained. It does not rely on other GO algorithms and is very easy to use. Numerical results show that it is a competitive alternative for expensive global optimization.

Mechanisms of H+ modulation of glycinergic response in rat sacral dorsal commissural neurons

Many ionotropic receptors are modulated by extracellular H+. So far, few studies have directly addressed the role of such modulation at synapses. In the present study, we investigated the effects of changes in extracellular pH on glycinergic miniature inhibitory postsynaptic currents (mIPSCs) as well as glycine-evoked currents (I-Gly) in mechanically dissociated spinal neurons with native synaptic boutons preserved. H+ modulated both the mIPSCs and I-Gly, biphasically, although it activated an amiloride-sensitive inward current by itself. Decreasing extracellular pH reversibly inhibited the amplitude of the mIPSCs and I-Gly, while increasing external pH reversibly potentiated these parameters. Blockade of acid-sensing ion channels (ASICs) with amiloride, the selective antagonist of ASICs, or decreasing intracellular pH did not alter the modulatory effect of H+ on either mIPSCs or I-Gly, H+ shifted the EC50 of the glycine concentration-response curve from 49.3 +/- 5.7 muM at external pH 7.4 to 131.5 +/- 8.1 muM at pH 5.5, without altering the Cl- selectivity of the glycine receptor (GlyR), the Hill coefficient and the maximal I-Gly, suggesting a competitive inhibition of I-Gly by H+. Both Zn2+ and H+ inhibited I-Gly. However, H+ induced no further inhibition of I-Gly in the presence of a saturating concentration of Zn2+. In addition, H+ significantly affected the kinetics of glycinergic mIPSCs and I-Gly. It is proposed that H+ and/or Zn2+ compete with glycine binding and inhibit the amplitude of glycinergic mIPSCs and I-Gly. Moreover, binding of H+ induces a global conformational change in GlyR, which closes the GlyR Cl- channel and results in the acceleration of the seeming desensitization of IGly as well as speeding up the decay time constant of glycinergic mIPSCs. However, the deprotonation rate is faster than the unbinding rate of glycine from the GlyR, leading to reactivation of the undesensitized GlyR after washout of agonist and the appearance of a rebound I-Gly. H+ also modulated the glycine cotransmitter, GABA-activated current (I-GABA). Taken together, the results support a 'conformational coupling' model for H+ modulation of the GlyR and suggest that W may act as a novel modulator for inhibitory neurotransmission in the mammalian spinal cord.

Differential proteomic analysis of neonatal cardiomyocytes in response to beta-adrenergic receptor stimulation

beta-Adrenoceptors(beta-ARs) play a critical role in regulating cardiac functions under both physiological and pathological conditions. To further explore the mechanisms through which beta-ARs perform its actions, proteomic approaches were adopted to study the global protein patterns in cultured neonatal rat cardiomyocytes exposed to isoproterenol (ISO). A modified method, "Mirror Images in One Gel", was used to improve the reproducibility and resolution power of two-dimensional electrophoresis. A 2-DE map with a good reproducibility was obtained in which 1281 70 spots were detected and about 1191 +/- 54 spots were matched, with an average matching rate of 92.9%. Nine proteins with significant changes were identified by using peptide mass fingerprinting(PMF) data obtained via MALDI-MS.

Subtropical dipole mode in the Southern Hemisphere: A global view

A global wavenumber-3 dipole SST mode is showed to exist in the Southern Hemisphere subtropical climate variability in austral summer. A positive (negative) phase of the mode is characterized by cool (warm) SST anomalies in the east and warm (cool) SST anomalies in the southwest of the south Indian, Pacific, and Atlantic Oceans, respectively. This coherent dipole structure is largely a response of ocean mixed layer to the atmospheric forcing characterized by migration and modulation of the subtropical high-pressures, in which the latent heat flux play a leading role through wind-induced evaporation, although ocean dynamics may also be crucial in forming SST anomalies attached to the continents. Exploratory analyses suggest that this mode is strongly damped by the negative heat flux feedback, with a persistence time about three months and no spectral peak at interannual to decadal time scales. As the subtropical dipole mode is linearly independent of ENSO and SAM, whether it represents an additional source of climate predictability should be further studied. Citation: Wang, F. (2010), Subtropical dipole mode in the Southern Hemisphere: A global view, Geophys. Res. Lett., 37, L10702, doi: 10.1029/2010GL042750.

Effects of increased pCO(2) and temperature on the North Atlantic spring bloom. I. The phytoplankton community and biogeochemical response

The North Atlantic spring bloom is one of the largest annual biological events in the ocean, and is characterized by dominance transitions from siliceous (diatoms) to calcareous (coccolithophores) algal groups. To study the effects of future global change on these phytoplankton and the biogeochemical cycles they mediate, a shipboard continuous culture experiment (Ecostat) was conducted in June 2005 during this transition period. Four treatments were examined: (1) 12 degrees C and 390 ppm CO2 (ambient control), (2) 12 degrees C and 690 ppm CO2 (high pCO(2)) (3) 16 degrees C and 390 ppm CO2 (high temperature), and (4) 16 degrees C and 690 ppm CO2 ('greenhouse'). Nutrient availability in all treatments was designed to reproduce the low silicate conditions typical of this late stage of the bloom. Both elevated pCO(2) and temperature resulted in changes in phytoplankton community structure. Increased temperature promoted whole community photosynthesis and particulate organic carbon (POC) production rates per unit chlorophyll a. Despite much higher coccolithophore abundance in the greenhouse treatment, particulate inorganic carbon production (calcification) was significantly decreased by the combination of increased pCO(2) and temperature. Our experiments suggest that future trends during the bloom could include greatly reduced export of calcium carbonate relative to POC, thus providing a potential negative feedback to atmospheric CO2 concentration. Other trends with potential climate feedback effects include decreased community biogenic silica to POC ratios at higher temperature. These shipboard experiments suggest the need to examine whether future pCO2 and temperature increases on longer decadal timescales will similarly alter the biological and biogeochemical dynamics of the North Atlantic spring bloom.