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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Areal interpolation of population projections consistent with different SSPs from 1-km resolution to block level based on USA Structures dataset

Population data are normally collected at various census administrative levels, and areal interpolation of population is often required to transform population to the desired spatial resolution. Building footprint datasets, such as Microsoft building footprints, have proven to be useful in estimating population distribution and can therefore be used for areal interpolation of population. In addition to Microsoft building footprints, the recently released USA Structures dataset provides additional information such as building type and building height for some regions, which may provide valuable information for a better depiction of population distribution and improved population areal interpolation accuracy. In this study, we have conducted areal interpolation of population projections consistent with three different Shared Socioeconomic Pathways (SSP2, SSP3, and SSP5) from 1-km grid cells to block level in Washington state for every ten years from 2020 to 2040 based on USA Structures. We assessed USA Structures-based population downscaling accuracy using U.S. decennial survey data in 2020 under three different downscaling schemes, including population downscaling from census tracts to block groups, from census tracts to blocks, and from block groups to blocks. The resulting accuracies were compared with those based on Microsoft building footprints. The comparison showed that USA Structures achieved higher accuracies across different population density regions and areas with different urbanization extent within our study area.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2017

Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals

We present a code implementing the linearized self-consistent quasiparticle GW method (QSGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing implementations of the QSGW method. The linearization allows us to use Matsubara frequencies instead of working on the real axis. This results in efficiency gains by switching to the imaginary time representation in the same way as in the space time method. The all electron LAPW basis set eliminates the need for pseudopotentials. We discuss the advantages of our approach, such as its N 3 scaling with the system size N, as well as its shortcomings. We apply our approach to study the electronic properties of selected semiconductors, insulators, and simple metals and show that our code produces the results very close to the previously published QSGW data. Our implementation is a good platform for further many body diagrammatic resummations such as the vertex-corrected GW approach and the GW+DMFT method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

ComDMFT v.2.0: Fully self-consistent ab initio GW+EDMFT for the electronic structure of correlated quantum materials

ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field theories. In version 2.0, we implemented fully-diagrammatic GW+EDMFT from first-principles self-consistently. In this approach, correlated electrons are treated within full GW+EDMFT and the rest are treated within full-GW, seamlessly. Further, this implementation enables the electronic structure calculation of quantum materials with weak, intermediate, and strong electron correlation without prior knowledge of the degree of electron correlation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Fossil energy deployment through midcentury consistent with 2°C climate stabilization

Energy system transformation scenarios satisfying particular climate stabilization objectives, such as 2°C, suggest that a wide range of fossil energy outcomes could be consistent with such objectives. The underlying drivers of variability in these outcomes cannot, however, be easily separated. This paper attempts to shed light on such drivers using a single, state-of-the-art global integrated assessment model (GCAM) to evaluate the energy system implications of climate stabilization near 2°C. We focus specifically on the role of fossil primary energy through midcentury under different assumptions about carbon capture and storage (CCS) and bioenergy supply. In our scenarios, coal and natural gas primary energy are most sensitive to the availability of CCS, with bioenergy supply having a secondary impact on these sources. Looking across primary energy sources, we find that primary energy from coal declines by midcentury relative to 2015 in all GCAM mitigation scenarios considered here, whereas primary energy from natural gas and oil increases by midcentury relative to 2015 in most of the scenarios in which CCS is available. We explain these results in terms of fundamental energy-economic relationships and discuss the implications of these findings for broader energy policy and planning.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Consistent quantification of climate impacts due to biogenic carbon storage across a range of bio-product systems

Temporary and permanent carbon storage from biogenic sources is seen as a way to mitigate climate change. The aim of this work is to illustrate the need to harmonize the quantification of such mitigation across all possible storage pools in the bio- and anthroposphere. We investigate nine alternative storage cases and a wide array of bio-resource pools: from annual crops, short rotation woody crops, medium rotation temperate forests, and long rotation boreal forests. For each feedstock type and biogenic carbon storage pool, we quantify the carbon cycle climate impact due to the skewed time distribution between emission and sequestration fluxes in the bio- and anthroposphere. Additional consideration of the climate impact from albedo changes in forests is also illustrated for the boreal forest case. When characterizing climate impact with global warming potentials (GWP), we find a large variance in results which is attributed to different combinations of biomass storage and feedstock systems. The storage of biogenic carbon in any storage pool does not always confer climate benefits: even when biogenic carbon is stored long-term in durable product pools, the climate outcome may still be undesirable when the carbon is sourced from slow-growing biomass feedstock. For example, when biogenic carbon from Norway Spruce from Norway is stored in furniture with a mean life time of 43 years, a climate change impact of 0.08 kg CO{sub 2}eq per kg CO{sub 2} stored (100 year time horizon (TH)) would result. It was also found that when biogenic carbon is stored in a pool with negligible leakage to the atmosphere, the resulting GWP factor is not necessarily − 1 CO{sub 2}eq per kg CO{sub 2} stored. As an example, when biogenic CO{sub 2} from Norway Spruce biomass is stored in geological reservoirs with no leakage, we estimate a GWP of − 0.56 kg CO{sub 2}eq per kg CO{sub 2} stored (100 year TH) when albedo effects are also included. The large variance in GWPs across the range of resource and carbon storage options considered indicates that more accurate accounting will require case-specific factors derived following the methodological guidelines provided in this and recent manuscripts. -- Highlights: • Climate impacts of stored biogenic carbon (bio-C) are consistently quantified. • Temporary storage of bio-C does not always equate to a climate cooling impact. • 1 unit of bio-C stored over a time horizon does not always equate to − 1 unit CO{sub 2}eq. • Discrepancies of climate change impact quantification in literature are clarified.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

A molten battery consisting of Li metal anode, AlCl3-LiCl cathode and solid electrolyte

High performance rechargeable batteries are crucially needed to address the demands of grid-scale stationary energy storage. High temperature battery systems, such as Na-S battery, Na-NiCl2 battery (ZEBRA battery) and liquid metal electrode (LME) battery, exhibit advantages like high power density and high cyclic stability, but also suffer from the high operating temperature. We recently invented new concept of molten lithium metal batteries, consisting of liquid lithium anodes, alloy (Sn, Bi, Pb) liquid cathodes and lithium ion conductor as solid electrolytes. Here we demonstrate a molten metal chloride battery that operates at a relatively low temperature of 210 °C. The battery has been designed to include molten (AlCl3-LiCl) cathode, solid electrolyte (garnet-type Li6.4La3Ta0.6Zr1.4O12 (LLZTO) ceramic tube) and molten lithium anode. The assembled AlCl3-LiCl||LLZTO||Li full cell has an average discharge voltage of 1.55 V and energy efficiency of 83% and has been successfully cycled for 100 cycles (800 h) without capacity fade. The theoretical specific energy of cell is 350 Wh/kg and the estimated cost is $11.6/kWh based on the weight of electrode materials. Considering the high performance, high safety, low operating temperature and low cost of raw materials, this novel type of molten-electrode battery system opens up new opportunities for stationary energy storage.

25 ENERGY STORAGE↗
DOE OSTI2020

CAKE: Consistent Automatic Kinetic Equilibrium reconstruction

Magnetohydrodynamic equilibrium reconstructions with kinetic constraints are an essential input of many tokamak stability and transport analysis work- flows. The reconstructions themselves also contain useful information about pressure and current density distributions within the plasma which can be used to drive other calculations. While standardized magnetic-only, and partially kinetic equilibrium reconstruction is widely available and used, re- constructions for well diagnosed machines such as DIII-D, that incorporates a large and heterogeneous set of internal diagnostic measurements yet robustly reaching high numerical accuracy have been a time intensive, manual process. The Consistent Automatic Kinetic Equilibrium reconstruction tool (CAKE) has been developed and implemented at DIII-D for producing low error, kinetically constrained reconstructions without human intervention, and to identify strategies for doing so that would be broadly applicable. Here, the techniques employed to allow CAKE to handle data of limited quality and availability, as well as the full automation of the workflow may assist future efforts to form kinetic constraint profiles in real time plasma control applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Consistent Controls on Trace Metal Micronutrient Speciation in Wetland Soils and Stream Sediments

Trace metal are essential for microbially-mediated biogeochemical processes occurring in anoxic wetland soils and stream bed sediments, but low availability of these elements may inhibit anaerobic element cycling and transformations. Solid-phase speciation is likely a critical control on trace metal availability but has seen limited study in anoxic systems having concentrations similar to geological background levels, where metal limitations may be most prevalent. We have investigated trace metal concentrations and solid-phase speciation in three freshwater subsurface aquatic systems: marsh wetland soils, riparian wetland soils, and the sediments of a streambed. These systems displayed low solid-phase trace metal concentrations, generally at or below geological background levels, which generally followed the trend Zn > Cu ≈ Ni > Co and showed no correlation with major element compositions. All soils and sediments were dominated by quartz but varied in clay mineralogy as well as the organic matter, total sulfur, and total iron contents. X-ray absorption near-edge structure (XANES) spectroscopy shows that sulfur speciation in both wetlands is dominated by organic sulfur. Elemental sulfur and iron sulfides together made up <25% of the sulfur in the wetland soils, but the distribution between inorganic and organic forms was reversed in the stream sediments. Ferrous and ferric iron in clay minerals were common species identified by both XANES and extended X-ray absorption fine structure (EXAFS) spectroscopies at all sites. Iron(III) oxides were substantial components in all but the marsh wetland soils. Quantitative analysis of copper, nickel, and zinc XANES spectra revealed similar metal speciation across all sites. Copper speciation was dominated by sulfides, adsorbed species, and minor amounts of copper bound to organic matter; no metallic copper was detected. Nickel speciation also varied little and was dominated by nickel in clay mineral octahedral sheets and nickel sulfide, with adsorbed species also present. Zinc speciation was slightly more varied, with the marsh wetland soils and stream bed sediments containing adsorbed species, zinc associated with clay mineral structures, and zinc bound to reduced sulfur groups on organic matter, whereas the riparian wetland soils lacked clay-associated zinc but contained zinc sulfide. Trace metals bound to reduced sulfur occurred at every site, with a greater sulfur-bound fraction for copper. The fractional abundance of sulfur-bound species showed no relationship with soil or sediment total sulfur content, which varied by two orders of magnitude. More broadly, the observations in this study suggest that trace metal speciation in freshwater wetland soils and stream sediments is consistently dominated by a small set of recurring components which are distinct for each metal. Furthermore, this may represent a general geochemical phenomenon in anoxic soils and sediments containing trace metals at background concentrations (as low as 3 µg g -1 ) that was not predicted from systems that are contaminated with or naturally-enriched in copper, nickel, or zinc.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Self-consistent measurement of the equation of state of liquid deuterium

We combine experiments and theoretical models to characterize warm dense deuterium. A shockwave was driven in a planar target by the OMEGA laser without a standard pusher making the analysis independent of a quartz or aluminium pressure standard. The conditions of the shocked material were diagnosed with VISAR and optical pyrometry which yields the shock velocity (16.9+/- 0.9 km/s) and the temperature (0.57+/- 0.05 eV). We find a self-consistent description of the data when using ab initio simulations (DFT-MD), but not for other equation of state (EOS) models tested.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Consistency of fatigue crack growth behavior of pipeline and low-alloy pressure vessel steels in gaseous hydrogen

Here, this study investigates the fatigue crack growth rate (FCGR) behavior of pipeline and low-alloy pressure vessel steels in high-pressure gaseous hydrogen. Despite a broad range of yield strengths and microstructures ranging from ferrite/pearlite, acicular ferrite, bainite, and martensite, the FCGR in gaseous hydrogen remained consistent (falling within a factor of 2–3). Steels with higher fractions of pearlite, typical of older vintage pipeline steels, exhibited modestly lower crack growth rates in gaseous hydrogen compared to steels with lower fractions of pearlite. Crack growth rates in these materials exhibit a systematic dependence on stress ratio and partial pressure of hydrogen, as captured in the recently published fatigue design curves in ASME B31 code case 220 for pipeline steels and ASME BPVC code case 2938 for pressure-vessel steels.

08 HYDROGEN↗
DOE OSTI2017

Modeling elasto-viscoplasticity in a consistent phase field framework

Existing continuum level phase field plasticity theories seek to solve plastic strain by minimizing the shear strain energy. However, rigorously speaking, for thermodynamic consistency it is required to minimize the total strain energy unless there is proof that hydrostatic strain energy is independent of plastic strain which is unfortunately absent. In this work, we extend the phase-field microelasticity theory of Khachaturyan et al. by minimizing the total elastic energy with constraint of incompressibility of plastic strain. We show that the flow rules derived from the Ginzburg-Landau type kinetic equation can be in line with Odqvist's law for viscoplasticity and Prandtl-Reuss theory. Free surfaces (external surfaces or internal cracks/voids) are treated in the model. Deformation caused by a misfitting spherical precipitate in an elasto-plastic matrix is studied by large-scale three-dimensional simulations in four different regimes in terms of the matrix: (a) elasto-perfectly-plastic, (b) elastoplastic with linear hardening, (c) elastoplastic with power-law hardening, and (d) elasto-perfectly-plastic with a free surface. The results are compared with analytical/numerical solutions of Lee et al. for (a-c) and analytical solution derived in this work for (d). Additionally, the J integral of a fixed crack is calculated in the phase-field model and discussed in the context of fracture mechanics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Modeling of intragranular misorientation and grain fragmentation in polycrystalline materials using the viscoplastic self-consistent formulation

In this paper, the recently established methodology to use known algorithmic expressions of the second moments of the stress field in the grains of a polycrystalline aggregate for calculating average fluctuations of lattice rotation rates and the associated average intragranular misorientation distributions using the mean-field viscoplastic self-consistent (VPSC) formulation is extended to solve the coupled problem of considering the effect of intragranular misorientations on stress and rotation rate fluctuations. In turn, these coupled expressions are used to formulate and implement a grain fragmentation (GF) model in VPSC. Case studies, including tension and plane-strain compression of face-centered cubic polycrystals are used to illustrate the capabilities of the new model. GF-VPSC predictions of intragranular misorientation distributions and texture evolution are compared with experiments and full-field numerical simulations, showing good agreement. In particular, the inclusion of misorientation spreads reduced the intensity of the deformed texture and thus improved the texture predictions. Finally and moreover, considering that intragranular misorientations act as driving forces for recrystallization, the new GF-VPSC formulation is shown to enable modeling of microstructure evolution during deformation and recrystallization, in a computationally efficient manner.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modeling of the thermo-mechanical response and texture evolution of WE43 Mg alloy in the dynamic recrystallization regime using a viscoplastic self-consistent formulation

This paper presents a microstructure sensitive model for predicting mechanical response and texture evolution of metals in the dynamic recrystallization regime. A recently proposed viscoplastic self-consistent (VPSC) formulation for the prediction of recrystallization driven by strain energy and intragranular misorientation is extended to hexagonal close-packed (hcp) metals. The model is applied to the dynamic recrystallization of magnesium alloy WE43 at different temperatures and strain rates. Model predictions in terms of stress-strain response and texture evolution are compared to the experimental measurements and acceptable agreement is achieved. According to the model predictions, superplastic behavior of nuclei was found to be the dominant softening mechanism at high temperatures and low strain rates. High concentration of precipitates at the grain boundaries and presence of alloying elements are the likely causes of low boundary mobility, resulting in nucleation dominated dynamic recrystallization. Relatively strong basal compression textures indicate dominant activity of basal slip, which can be achieved only through large difference in slip resistance between soft basal and hard prismatic and pyramidal modes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Microstructure characterization and elastic-plastic self-consistent simulation studies of anisotropic deformation of β -tin

Uniaxial compression tests of 99.9% pure polycrystalline $β$-tin (Sn) were conducted at various strain rates (10 -3 /s, 10 -1 /s and 1/s) and temperatures (294 K and 193 K) to understand the effects of these variables on the stress–strain response, microstructure evolution, and stress relaxation behavior. Multiple Sn specimens were subjected to complex compressive loading/unloading/reloading paths at different strain rates. Specimens initially compressed at higher strain rates showed strain rate-dependent texture evolution and more pronounced relaxation upon reloading, as compared to those pre-strained at lower rates at room temperature (RT). Compression tests conducted at low temperature (193 K) revealed increased strength, similar to the enhanced strength observed when the strain rate was increased at RT. Neutron diffraction was employed to characterize the initial and final bulk textures of the RT specimens. Electron backscatter diffraction was utilized to examine the crystallographic grain orientation and morphology, thereby identifying the signatures of dislocation-mediated deformation, grain refinement, recrystallization, and twinning behaviors. Elastic-plastic self-consistent simulations were performed to investigate the deformation modes responsible for the strain rate-dependent macroscopic stress–strain response and texture evolution. Effects of crystallographic orientation on stress relaxation behavior was also examined. In conclusion, the model predictions are in reasonable agreement with experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2013

High-Dose-Rate Prostate Brachytherapy Consistently Results in High Quality Dosimetry

Purpose: We performed a dosimetry analysis to determine how well the goals for clinical target volume coverage, dose homogeneity, and normal tissue dose constraints were achieved with high-dose-rate (HDR) prostate brachytherapy. Methods and Materials: Cumulative dose-volume histograms for 208 consecutively treated HDR prostate brachytherapy implants were analyzed. Planning was based on ultrasound-guided catheter insertion and postoperative CT imaging; the contoured clinical target volume (CTV) was the prostate, a small margin, and the proximal seminal vesicles. Dosimetric parameters analyzed for the CTV were D90, V90, V100, V150, and V200. Dose to the urethra, bladder, bladder balloon, and rectum were evaluated by the dose to 0.1 cm{sup 3}, 1 cm{sup 3}, and 2 cm{sup 3} of each organ, expressed as a percentage of the prescribed dose. Analysis was stratified according to prostate size. Results: The mean prostate ultrasound volume was 38.7 {+-} 13.4 cm{sup 3} (range: 11.7-108.6 cm{sup 3}). The mean CTV was 75.1 {+-} 20.6 cm{sup 3} (range: 33.4-156.5 cm{sup 3}). The mean D90 was 109.2% {+-} 2.6% (range: 102.3%-118.4%). Ninety-three percent of observed D90 values were between 105 and 115%. The mean V90, V100, V150, and V200 were 99.9% {+-} 0.05%, 99.5% {+-} 0.8%, 25.4% {+-} 4.2%, and 7.8% {+-} 1.4%. The mean dose to 0.1 cm{sup 3}, 1 cm{sup 3}, and 2 cm{sup 3} for organs at risk were: Urethra: 107.3% {+-} 3.0%, 101.1% {+-} 14.6%, and 47.9% {+-} 34.8%; bladder wall: 79.5% {+-} 5.1%, 69.8% {+-} 4.9%, and 64.3% {+-} 5.0%; bladder balloon: 70.3% {+-} 6.8%, 59.1% {+-} 6.6%, and 52.3% {+-} 6.2%; rectum: 76.3% {+-} 2.5%, 70.2% {+-} 3.3%, and 66.3% {+-} 3.8%. There was no significant difference between D90 and V100 when stratified by prostate size. Conclusions: HDR brachytherapy allows the physician to consistently achieve complete prostate target coverage and maintain normal tissue dose constraints for organs at risk over a wide range of target volumes.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

Accuracy and Consistency of Respiratory Gating in Abdominal Cancer Patients

Purpose: To evaluate respiratory gating accuracy and intrafractional consistency for abdominal cancer patients treated with respiratory gated treatment on a regular linear accelerator system. Methods and Materials: Twelve abdominal patients implanted with fiducials were treated with amplitude-based respiratory-gated radiation therapy. On the basis of daily orthogonal fluoroscopy, the operator readjusted the couch position and gating window such that the fiducial was within a setup margin (fiducial-planning target volume [f-PTV]) when RPM indicated “beam-ON.” Fifty-five pre- and post-treatment fluoroscopic movie pairs with synchronized respiratory gating signal were recorded. Fiducial motion traces were extracted from the fluoroscopic movies using a template matching algorithm and correlated with f-PTV by registering the digitally reconstructed radiographs with the fluoroscopic movies. Treatment was determined to be “accurate” if 50% of the fiducial area stayed within f-PTV while beam-ON. For movie pairs that lost gating accuracy, a MATLAB program was used to assess whether the gating window was optimized, the external-internal correlation (EIC) changed, or the patient moved between movies. A series of safety margins from 0.5 mm to 3 mm was added to f-PTV for reassessing gating accuracy. Results: A decrease in gating accuracy was observed in 44% of movie pairs from daily fluoroscopic movies of 12 abdominal patients. Three main causes for inaccurate gating were identified as change of global EIC over time (∼43%), suboptimal gating setup (∼37%), and imperfect EIC within movie (∼13%). Conclusions: Inconsistent respiratory gating accuracy may occur within 1 treatment session even with a daily adjusted gating window. To improve or maintain gating accuracy during treatment, we suggest using at least a 2.5-mm safety margin to account for gating and setup uncertainties.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Thermodynamically consistent forward and reverse degrees of rate control in reversible reactions

The net rate of a composite reaction is the difference between the forward and reverse reaction rates, which are kinetically distinct despite sharing elementary reaction steps and therefore have different rate-controlling transition states and species. Thus, degrees of rate control defined to identify rate-controlling transition states and species for the net rate confound contributions from the forward and reverse reactions. Herein, the forward and reverse degrees of rate control are defined to independently quantify the extent that species and transition states control the forward and reverse rates in reversible reactions. These degrees of rate control are defined as the relative change in the forward and reverse reaction rates per k B T decrease in the standard-state molecular free energies of transition states and species, and they are related to experimentally measurable quantities such as steady-state fractional coverages, reaction orders, and energies and entropies of activation of the forward and reverse reaction rates. The forward/reverse degrees of rate control represent stoichiometric coefficients for species and transition states in an equilibrium between the apparent initial states and the apparent transition states of the apparent rate-controlling steps of forward and reverse overall reactions. At equilibrium, the apparent transition states for the forward reaction and reverse reaction converge, and thus the forward and reverse rate-controlling steps combine to form a single apparent rate-controlling step at equilibrium. Here, this apparent rate-controlling step is comprised of an apparent initial state, transition state, and final state, where the apparent final state of the forward reaction is the apparent initial state of the reverse reaction. The apparent rate-controlling step behaves identically to an elementary step reaction at equilibrium with a pseudo-mass-action rate function given by the transition-state-theory (TST) form rate function (Foley and Bhan, 2020) with a stoichiometric number equal to the affinity-averaged stoichiometric number, $\bar{σ}$ The ratio of the forward and reverse TST-form rate functions is identical to the overall thermodynamic equilibrium relation, consistent with the principles of microscopic reversibility and detailed balance at equilibrium.

42 ENGINEERING↗
DOE OSTI2011

Physically consistent simulation of mesoscale chemical kinetics: The non-negative FIS-{alpha} method

Biochemical pathways involving chemical kinetics in medium concentrations (i.e., at mesoscale) of the reacting molecules can be approximated as chemical Langevin equations (CLE) systems. We address the physically consistent non-negative simulation of the CLE sample paths as well as the issue of non-Lipschitz diffusion coefficients when a species approaches depletion and any stiffness due to faster reactions. The non-negative Fully Implicit Stochastic {alpha} (FIS {alpha}) method in which stopped reaction channels due to depleted reactants are deleted until a reactant concentration rises again, for non-negativity preservation and in which a positive definite Jacobian is maintained to deal with possible stiffness, is proposed and analysed. The method is illustrated with the computation of active Protein Kinase C response in the Protein Kinase C pathway.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗