2D quantum mechanical device modeling and simulation: Centre-channel (CC) and double-gate (DG) MOSFET

In this paper, a novel device structure (Si_1 ? x Ge _x /Si/Si_1 ? x Ge _x hetero-structure), which is named as “center-channel (CC) double-gate (DG) MOSFET,” is proposed. Device performance of the proposed FET structure was investigated with our two-dimensional quantum-mechanical simulator which produces a self-consistent solution of Poisson–Schrödinger equations and the current continuity equation. The CC operation of CC-NMOS is confirmed from the electron density distribution and the band lineups as well as the lowest energy wave function. Current–voltage characteristics including the trans-conductance (G _m) of CC-MOSFET are carefully compared with those of the conventional DG-NMOS to evaluate the distinct feature of the proposed FET structure. Our simulation revealed that the proposed FET demonstrates the enhanced (about (～1.6 × ) current drive and 60% G _m. Finally, the short-channel effects of CC and DG MOSFET, both of which demonstrate excellent sub-threshold behaviors and open the possibility of device scaling down to sub-20 nm.     

Rumen microbes and microbial protein synthesis in Thai native beef cattle fed with feed blocks supplemented with a urea–calcium sulphate mixture

The influence of slow-release urea ( urea–calcium sulphate mixture; U–CaS) in feed blocks on rumen micro-organisms, predominant cellulolytic bacteria, microbial protein synthesis and ecology was studied in Thai native beef cattle. Four animals with an initial body weight of 100 ± 3.0 kg were randomly assigned to a 4 × 4 Latin square design with four dietary treatments (U–CaS in iso-nitrogen feed blocks at 0, 120, 150 and 180 g/kg dry matter (DM), respectively; U–CaS replaced urea). After 21 days of experimental feeding, rumen fluid was collected at 0 and 4 h after feeding. The mean intake of feed blocks and other feedstuffs offered (rice straw and concentrates) amounted to 0.3, 2.3 and 0.6 kg DM/day, respectively. Inclusion of U–CaS did not altered pH and temperature in the rumen. However, ruminal NH₃–N concentration decreased quadratically (p < 0.05) in response to U–CaS inclusion, with the lowest value at 180 g U–CaS per kg feed block. With inclusion of U–CaS, the populations of rumen bacteria increased quadratically (p < 0.05) and counts of fungal zoospores were linearly enhanced (p < 0.05), being highest at 180 g U–CaS per kg feed block. Supplementation of U–CaS increased the concentration of total bacteria linearly (p < 0.05) and of Fibrobacter succinogenes quadratically (p < 0.05), whereas Ruminococcus flavefaciens and Ruminococcus albus were not affected by dietary treatments. Microbial crude protein yield and efficiency of microbial nitrogen (N) synthesis were linearly increased with different levels of U–CaS addition. Furthermore, current data clearly indicate that inclusion of U–CaS in feed blocks can affect micro-organism diversity and major cellulolytic bacteria.     

Structures and energies of isomers of 1-nitroso-3-nitro-1,2,4-triazol-5-one-2-oxide

Isomers of 1-nitroso-3-nitro-1,2,4-triazol-5-one-2-oxide are of interest in the contest of high explosives and were found to have true local energy minima at the hybrid DFT-B3LYP/aug-cc-pVDZ level. The optimised structures, vibrational frequencies and thermodynamic values for triazol-5-one-N-oxides have been obtained in the ground state. Kamlet–Jacob equations were used to evaluate the performance of model compounds based on the predicted density and the calculated heat of explosion. The detonation properties (D = 10.15–10.46 km/s, P = 50.86–54.25 GPa) of designed compounds were found to be promising compared with 1,3,5-trinitro-1,3,5-triazine (D = 8.75 km/s, P = 34.7 GPa), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (D = 8.96 km/s, P = 35.96 GPa), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (D = 9.20 km/s, P = 42.0 GPa) and octanitrocubane (D = 9.90 km/s, P = 48.45 GPa). The replacement of secondary hydrogen by nitroso group appears to be a particularly promising area for investigation since it may lead to the desirable consequences of higher heat of explosion, higher density and thus detonation performance.     

Effects of fencing and grazing on the temporal dynamic of soil organic carbon content in two temperate grasslands in Inner Mongolia,China

This study aimed to investigate the impact of long-term grassland management on the temporal dynamic of SOC density in two temperate grasslands. The top soil SOC density, soil total nitrogen density and soil bulk density (0–20 cm) under long-term fencing and grazing treatments, the aboveground net primary productivity of fenced plots and the associated climatic factors of Leymus chinensis and Stipa grandis grasslands in Inner Mongolia were collected from literatures and analyzed. The results showed that the SOC density increased linearly with fenced duration but was insensitive to grazed duration in both grasslands. Compared with long-term grazing, fenced plots had larger potential for carbon sequestration, and the accumulation rate of SOC density was 29 and 35 g Cm^–2y^–1 for L. chinensis and S. grandis grasslands. Fenced duration and mean annual temperature jointly contributed large effect on temporal pattern of SOC density. Climate change and grazed duration had little influence on the inter-annual variance of SOC density in grazed plots. Our results confirmed the enhancement effect of long-term fencing on soil carbon sequestration in degraded temperate grassland, and long-term permanent plot observation is essential and effective for accurately and comprehensively understanding the temporal dynamic of SOC storage.     

Vapor–liquid equilibria and thermophysical behavior of the SPC-HW model for heavy water

The vapor–liquid coexistence curve of the simple point charge heavy-water model (SPC-HW), [J. Chem. Phys., 114, 8064–8067 (2001)] is determined by Gibbs Ensemble Monte-Carlo (GEMC) simulation. The estimated critical conditions of the model based on the Wegner-type expansion for the order parameters and the rectilinear diameter are ρ_c = 0.300 g/cc, T _c = 661 K and P _c = 156 bars. The dielectric constant determined by isothermal–isochoric molecular dynamics is underpredicted along the coexistence curve by 29–44% in comparison with the experimental values. The analysis of the orthobaric temperature dependence of the system microstructure, in terms of the three site–site radial distribution functions, indicates that the first coordination numbers for the oxygen–oxygen and the oxygen–deuterium interactions are ～4.3 ± 0.1 and ～1.9 ± 0.1 at T = 300 K, and decrease by 15 and 55%, respectively, at criticality. The dipole–dipole correlation functions show that the orientational order in heavy water is quickly lost beyond the first oxygen–oxygen coordination shell. The model's second virial coefficient is determined by Monte-Carlo integration and used to aid the interpretation of the predicted phase equilibrium results.     

Ab initio and molecular dynamics studies of solid β-HMX: effects of hydrostatic pressure and high temperature

Using first-principles density functional theory and classical molecular dynamics (MD), the structural, electronic and mechanical properties of the energetic material β-HMX have been studied. The crystal structure optimised by the local density approximation calculations compares reasonably with the experimental data. Electronic band structure and density of states indicate that β-HMX is an insulator with a band gap of 3.059 eV. The pressure effect on the crystal structure and physical properties has been investigated in the range of 0–40 GPa. The crystal structure and electronic properties change slightly as the pressure increases from 0 to 2.5 GPa; when the pressure is above 2.5 GPa, further increment of the pressure results in significant changes in crystal structure. There is a larger compression along the b-axis than along the a- and c-axes. Isothermal–isobaric MD simulations on β-HMX were performed in the temperature range of 5–400 K. Phase transition at 360 K, corresponding to a volume interrupt, was found. The computed thermal expansion coefficients show anisotropic behaviour with a slightly larger expansion along the b- and c-axes than along the a-axis. In the temperature range of 5–360 K, β-HMX possesses good plasticity and its stiffness decreases with increasing the temperature.     

Time-of-day effects of exposure to solar radiation on thermoregulation during outdoor exercise in the heat

High solar radiation has been recognised as a contributing factor to exertional heat-related illness in individuals exercising outdoors in the heat. Although solar radiation intensity has been known to have similar time-of-day variation as body temperature, the relationship between fluctuations in solar radiation associated with diurnal change in the angle of sunlight and thermoregulatory responses in individuals exercising outdoors in a hot environment remains largely unknown. The present study therefore investigated the time-of-day effects of variations in solar radiation associated with changing solar elevation angle on thermoregulatory responses during moderate-intensity outdoor exercise in the heat of summer. Eight healthy, high school baseball players, heat-acclimatised male volunteers completed a 3-h outdoor baseball trainings under the clear sky in the heat. The trainings were commenced at 0900 h in AM trial and at 1600 h in PM trial each on a separate day. Solar radiation and solar elevation angle during exercise continued to increase in AM (672–1107 W/m² and 44–69°) and decrease in PM (717–0 W/m² and 34–0°) and were higher on AM than on PM (both P < 0.001). Although ambient temperature (AM 32–36°C, PM 36–30°C) and wet-bulb globe temperature (AM 31–33°C, PM 34–27°C) also continued to increase in AM and decrease in PM, there were no differences between trials in these (both P > 0.05). Tympanic temperature measured by an infrared tympanic thermometer and mean skin temperature were higher in AM than PM at 120 and 180 min (P < 0.05). Skin temperature was higher in AM than PM at the upper arm and thigh at 120 min (P < 0.05) and at the calf at 120 and 180 min (both P < 0.05). Body heat gain from the sun was greater during exercise in AM than PM (P < 0.0001), at 0–60 min in PM than AM (P < 0.0001) and at 120–180 min in AM than PM (P < 0.0001). Dry heat loss during exercise was greater at 0–60 min (P < 0.0001), and lower at 60–120 min (P < 0.05) and 120–180 min (P < 0.0001) in AM than PM. Evaporative heat loss during exercise was greater in PM than AM at 120–180 min (P < 0.0001). Total (dry + evaporation) heat loss at the skin was greater during exercise in PM than AM (P < 0.0001), at 0–60 min in AM than PM (P < 0.0001) and at 60–120 and 120–180 min in PM than AM (P < 0.05 and 0.0001). Heart rate at 120–150 min was also higher in AM than PM (P < 0.05). Neither perceived thermal sensation nor rating of perceived exertion was different between trials (both P > 0.05). The current study demonstrates a greater thermoregulatory strain in the morning than in the afternoon resulting from a higher body temperature and heart rate in relation to an increase in environmental heat stress with rising solar radiation and solar elevation angle during moderate-intensity outdoor exercise in the heat. This response is associated with a lesser net heat loss at the skin and a greater body heat gain from the sun in the morning compared with the afternoon.     

Poly –N = N– linked 1,5-dihydro-1,5-diazocine,the two-dimensional polymer with Dirac insulator properties: ab initio study

A new material – the monolayered, π-conjugated, poly dinitrogen-linked 1,5-dihydro-1,5-diazocine – is proposed. Density functional theory calculations reveal that the material is a two-dimensional Dirac insulator with a direct band gap. The generalised gradient approximation (GGA) and the local density approximation (LDA) give band gaps of E _gap ^GGA = 0.045 eV and E _gap ^LDA = 0.035 eV. Anisotropy of the Dirac cones results in variation of Fermi velocities of the charge carriers: [0.85–5.30] × 10⁶ m/s (GGA) and [0.86–5.38] × 10⁶ m/s (LDA). Corresponding effective masses are ～10³ lower than that of a free electron. G₀W₀ calculations confirm the topology of density functional theory band structure and show band gap of E _gap = 0.121 eV. Cohesive energies are estimated at E _c ^GGA = 5.30 eV/atom and E _c ^LDA = 6.15 eV/atom. Thus, the results provide the first evidence for the existence of Dirac insulators among organic polymers.     

N-(4-Hydroxyphenyl)-3,4,5-trimethoxybenzamide derivatives as potential memory enhancers: synthesis,biological evaluation and molecular simulation studies

The present paper describes the synthesis, biological evaluation and molecular simulation studies of a series of N-(4-hydroxyphenyl)-3,4,5-trimethoxybenzamide derivatives with N,N-dialkylaminoethoxy/propoxy moiety as potential memory enhancers with acetylcholinesterase-inhibiting activity having IC₅₀ in low micromolar range (4.0–16.5 μM). All the compounds showed a good degree of agreement between in vivo and in vitro results as most of these derivatives showed dose-dependent increase in percent retention. Compound 10a showed significant % retention of 84.73 ± 4.51 as compared to piracetam (46.88 ± 5.42) at 3 mg kg^?1 and also exhibited a maximal percent inhibition of 97% at 50 μM. Molecular docking, MM-GBSA and molecular simulation studies were performed establishing a correlation between the experimental biology and in silico results. In silico results indicate that all the compounds have better docking scores and predicted binding free energies as compared to cocrystallized ligand with the best potent ligand retaining conserved hydrophobic interactions with residues of catalytic triad (HIS447), catalytic anionic site (CAS) (TRP86, TYR337, PHE338) and peripheral anionic site (PAS) (TYR72, TYR124, TRP286 and TYR341). Root mean square deviation (RMSD = 2.4 Å) and root mean square fluctuations of 10a–AChE complex during simulation proved its stable nature in binding toward acetylcholinesterase. The docked conformation of 10a and other analogs at the binding site have also been simulated with polar and nonpolar interactions interlining the gorge residues from PAS to catalytic triad.     

Environmental determinants and use of space by six Neotropical primates in the northern Brazilian Amazon

The Guiana Shield has large pristine tracts of tropical forest with high biological diversity and is an area of endemism within the Amazon Basin. However, the conservation status of primates in eastern Amazonian Brazil is still poorly known. Here, we report information on relative abundance, group size, density estimates, plus the effects of environmental variables and seasonality of primates in a sustainable-use reserve in the eastern Brazilian Amazon. From a 603 km transect-based census conducted in October–December 2013 and March–June 2014 we obtained 122 sighting records of six primate species. The most common were Ateles paniscus (45 detections) and Saguinus midas (40 detections). The high calculated density estimates for Sg. midas (2.01 groups/km² or 12.05 individuals/km²) and for At. paniscus (3.44 groups/km² or 10.31 individuals/km²) underscore the conservation importance of the study area for the vulnerable At. paniscus. We found no effect of environmental variables on the number of detections of primates, except for At. paniscus and Cebus olivaceus, with the former showing a higher number of detections in more open canopy forest during the rainy season, and the later having a higher number of detections in areas with higher density of palms in the dry season.     

Morphology of pollen and orbicules in the tribe Spiraeeae (Rosaceae) and its systematic implications

This study provides pollen data for 38 representative taxa belonging to all nine genera in the current classification of the tribe Spiraeeae (Rosaceae) including the monotypic Korean endemic genus Pentactina, and considers the distribution of orbicules for the first time. Pollen morphology and wall stratification were investigated using light, scanning electron and transmission electron microscopy. Spiraeeae pollen grains are small to medium in size (P = 6.9–34.0 μm, E = 7.1–28.0 μm), oblate to prolate in shape (P/E = 0.66–1.48) and tri-colporate. Spiraeeae pollen is generally characterised by striate sexine ornamentation, but four ornamentation types are recognised based on the length and direction of the ridge patterns. The observed variation in sexine ornamentation is particularly valuable at the generic level. The exine stratification of the representative Spiraeeae studied is similar and characterised by unbranched columellae and a continuous endexine. Orbicules are present in three genera of the tribe (Luetkea, Sibiraea and Xerospiraea). Orbicule distribution patterns indicate that the absence of orbicules is a synapomorphic condition of the more derived clade, comprising Pentactina + Petrophytum + Kelseya + Spiraea.     

Distribution and impact of virus associated diseases of common bean (Phaseolus vulgaris L.) in northern Iran

Different viral diseases infect common bean crops in Iran. A total of 248 symptomatic samples were collected from common bean fields throughout main growing fields of Guilan province in Iran during the summer of 2006. Eight viruses were detected using double antibody-sandwich – enzyme-linked immunosorbent assay (DAS-ELISA). Bean common mosaic virus – BCMV (1%), Bean leaf roll virus – BLRV (9%), Cowpea mild mottle virus – CpMMV (6%), Southern bean mosaic virus – SBMV (3%), Cucumber mosaic virus – CMV (15%), Bean golden mosaic virus – BGMV (2%), Bean common mosaic necrosis virus – BCMNV (1%) and Bean yellow mosaic virus – BYMV (1%) were detected. Comparatively CMV (15%) was found to be more prevalent in Guilan province. Multiple infections of viruses were recorded in many samples. Weed species belonging to Chenopodiaceae, Solanaceae, Malvaceae and Amaranthaceae families were also found to be infected with the viruses.     

Probing the effect of electric field in 9,10-dimethoxy-2,6-bis(2-p-tolylethynyl)anthracene molecular nanowire using quantum chemical and charge density analysis

The effect of electric field (EF) in a newly designed molecular nanowire 9,10-dimethoxy-2,6-bis(2-p-tolylethynyl)anthracene has been analysed theoretically from the structural and electronic charge transport properties using quantum chemical and charge density calculations. The applied EF (0–0.36 VÅ^? 1) alters the molecular conformation, charge density distribution, electrostatic properties and the electronic energy levels of the molecule. Furthermore, the applied EF decreases the highest occupied molecular orbital–lowest unoccupied molecular orbital gap significantly from 1.775 to 0.258 eV and it also induces polarisation in the molecule, which leads to increase the dipole moment of the molecule. The electrostatic potential for various levels of applied EF reveals the charge-accumulated regions of the molecule. The I–V characteristics of the molecule have been studied against various applied fields using Landauer formalism.     

Evaluation of sequential sampling plans for estimation of leafmines density of Liriomyza sativae Blanchard (Diptera: Agromyzidae) in cucumber greenhouses

This study was conducted to develop sequential sampling plans to estimate leafmine density by Liriomyza sativae (Blanchard) at two fixed-precision levels in a cucumber greenhouse. The within-greenhouse spatial patterns of leafmines were aggregated. The slopes and intercepts of Taylor’s power law did not differ between years. A fixed-precision level sampling plan was developed using the parameters of Taylor’s power law generated from total number of leafmines in a cucumber leaf at two precision levels (D) of 0.1 and 0.25. The resulting sampling plans were tested with sequential bootstrap simulations (n = 500) using 10 independent data sets for validation. Bootstrap simulation within a wide range of densities demonstrated that actual D′ values at desired D = 0.25 averaged less than or equal to 0.25 in all cases. Even at the lowest density of leafmine (0.27 mine per leaf), the actual mean D′ was 0.24 at D = 0.25. This result shows that the sampling plan developed in this study is effective and reliable for estimating the mine densities in cucumber greenhouses.     

Night shift work and osteoporosis among female blue-collar workers in Poland - a pilot study

ABSTRACT

Osteoporosis is an important public health problem worldwide. Although a number of factors that affect bone structure have been described; thus far, the current knowledge of occupational factors that may have an influence on bone tissue metabolism is strongly limited. Published studies indicate night shift work and the related circadian rhythm disruption may be considered as plausible underlying factors. The aim of the present study was to assess the potential association between night shift work and bone mineral density (BMD) among female blue-collar workers in Poland. A cross-sectional study was carried out among 194 female blue-collar workers >40 years of age employed in industrial plants. The operating system of work consisted of three work shifts clockwise rotation: morning (06:00–14:00 h), afternoon (14:00–22:00 h), and night (22:00–06:00 h), with five consecutive shifts per week followed by a free weekend. A questionnaire survey, based on a Polish version of The European vertebral osteoporosis study (EVOS) questionnaire, a validated instrument, was administered. Data on current job characteristics, job seniority, and lifetime duration of night shift work were also collected. BMD of the lumbar spine and hip (both total femur and femoral neck) was measured using dual-energy X-ray absorptiometry. Multivariate linear regression models were run, with bone mineralization parameters as dependent variables, as well as night work characteristics and important confounders. Statistical analysis was performed separately for premenopausal and postmenopausal women. The analyses adjusted for confounders did not reveal any significant differences between current or lifetime experience of night shift work and BMD among both premenopausal and postmenopausal women. However, the outcomes supported the well-established correlation with factors, such as age, BMI, and menopausal status. BMD at the three sites measured was significantly associated with BMI (p < .001) and inversely associated with age (p < .001) in the total study population. Postmenopausal women had significantly lower BMD than did premenopausal women (p < .001). The study findings indicate that in the population of Polish female blue-collar workers, the system of work does not seem to be associated with the development of osteoporosis.     

Stackable and submergible microbial fuel cell modules for wastewater treatment

The stackable and submergible microbial fuel cell (SS-MFC) system was fabricated consisting of three MFC modules (#1, #2 and #3) that were immersed in an anaerobic tank as a 30 L anode compartment. Each module consisted of the anion exchange membrane–membrane electrode assembly (A-MEA) and cation exchange membrane-MEA (C-MEA). Two MEAs shared a cathode compartment in the module and the three modules shared a anode compartment The SS-MFC system was operated with two phase. After batch feeding (phase I), the system was operated under continuous mode (phase II) with different organic concentrations (from 50 to 1000 mg/L) and different hydraulic retention times (HRT; from 3.4 to 7.2 h). The SS-MFC system successfully produced a stable voltage. A-MEA generated a lower power density than the C-MEA because of the former’s high activation and resistance loss. C-MEA showed a higher average maximum power density (3.16 W/m³) than A-MEA (2.82 W/m³) at 70 mL/min (HRT of 7.2 h). The current density increased as the organic concentration was increased from 70 to 1000 mg/L in a manner consistent with Monod kinetics. When the HRT was increased from 3.4 to 7.2 h, the power densities of the C-MEAs increased from 34.3–40.9 to 40.7–45.7 mW/m², but those of the A-MEAs decreased from 25.3–48.0 to 27.7–40.9 mW/m². Although power generation was affected by HRT, organic concentrations, and separator types, the proposed SS-MFC modules can be applied to existing wastewater treatment plants.     

Simulation of protein diffusion: a sensitive probe of protein–solvent interactions

Aqueous solutions of Candida antarctica lipase B (CALB) were simulated considering three different water models (SPC/E, TIP3P, TIP4P) by a series of molecular dynamics (MD) simulations of three different box sizes (L = 9, 14, and 19 nm) to determine the diffusion coefficient, the water viscosity and the protein density. The protein–water systems were equilibrated for 500 ns, followed by 100 ns production runs which were analysed. The diffusional properties of CALB were characterized by the Stokes radius (R_S), which was derived from the diffusion coefficient and the viscosity. R_S was compared to the geometric radius (R_G) of CALB, which was derived from the protein density. R_S and R_G differed by 0.27 nm for SPC/E and by 0.40 and 0.39 nm for TIP3P and TIP4P, respectively, which characterizes the thickness of the diffusive hydration layer on the protein surface. The simulated hydration layer of CALB resulted in agreement with those experimentally determined for other seven different proteins of comparable size. By avoiding the most common pitfalls, protein diffusion can be reliably simulated: simulating different box sizes to account for the finite size effect, equilibrating the protein–water system sufficiently, and using the complete production run for the determination of the diffusion coefficient.     

Probing the effect of nitro groups in nitramine based energetic molecules: a DFT and charge density study

The structure, electron density distribution, energetic and electrostatic properties of simple nitramine based energetic TMA, DMNA, MDA and TNA molecules were determined using density functional theory (B3LYP) with the 6-311G^** and aug-cc-pVDZ basis sets coupled with Bader's theory of atoms in molecules. In the NO₂ group substituted molecules, the N–N bond distance increases with the increase of NO₂ groups, whereas in C–N bonds, this effect is relatively less, and the distances are almost equal. The topological analysis of electron density reveals that the electron density ρ_bcp(r) of C–N and N–N bonds are significantly decreasing with the increase of NO₂ groups in the nitramine molecules. The Laplacian of electron density ▽²ρ_bcp(r) of N–NO₂ bonds [DMNA: ? 16.7 eÅ^? 5, MDA: ? 12.8 eÅ^? 5 and TNA: ? 7.9 eÅ^? 5] of the molecules are relatively less negative, and the values also decrease with the increase of NO₂ groups; this implies that the charge concentration decreases with the increase of NO₂ groups, which leads to weakening the N–N bonds of the molecules. The isosurface of molecular electrostatic potential displays high electronegative regions around the NO₂ groups. The oxygen balance OB₁₀₀ of the molecules increases as the number of NO₂ group increases in the molecules, in which, the TNA molecule having maximum OB₁₀₀ value [+7.89]. The band gap, heat of detonation, bond dissociation energy and charge imbalance are predominantly depends on the number of NO₂ group present in the molecule. The charge imbalance parameter (ν) has been calculated for all molecules, which reveals that TNA is a highly sensitive molecule, the corresponding ν value is 0.047.     

Predicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations

The melt curve and the liquid-state transport properties shear viscosity, self-diffusion coefficient and thermal conductivity of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) were predicted using all-atom molecular dynamics simulations. The TATB melt curve was obtained using solid–liquid coexistence simulations and is in good accord with the Simon–Glatzel equation. The temperature dependencies of the shear viscosity and self-diffusion coefficient are predicted to obey Arrhenius behaviour for pressures up to P = 20 kbar. The thermal conductivity has a linear temperature dependence for P < 15 kbar and a linear density (ρ) dependence for ρ > 1200 kg m^?3. At similar densities the shear viscosity of liquid TATB is close to the predictions for liquid nitromethane [58] but lower than the predictions for liquid HMX [24] and RDX [59]. The self-diffusion coefficient for TATB is predicted to be higher than predictions for nitromethane, HMX and RDX at similar densities. The conductivity of TATB is ≈20% greater than the conductivity of liquid HMX at a given density.