scholarly journals Effects of temperature and pressure on the optical and vibrational properties of thermoelectric SnSe

2019 ◽  
Vol 21 (17) ◽  
pp. 8663-8678 ◽  
Author(s):  
Ilias Efthimiopoulos ◽  
Matthias Berg ◽  
Annika Bande ◽  
Ljiljana Puskar ◽  
Eglof Ritter ◽  
...  
Keyword(s):  
Ab Initio ◽  
Vibrational Properties ◽  
Comprehensive Investigation ◽  
Effects Of Temperature ◽  
Temperature And Pressure

We have conducted a comprehensive investigation of the optical and vibrational properties of the binary semiconductor SnSe as a function of temperature and pressure by means of experimental and ab initio probes.

Ab-Initio Molecular Dynamics Studies of Magnesium-Doped Sodium Clusters

1992 ◽  
Vol 06 (23n24) ◽  
pp. 3675-3679 ◽  
Author(s):  
Ursula Röthlisberger ◽  
Wanda Andreoni
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Vibrational Properties ◽  
Sodium Clusters ◽  
Effects Of Temperature

Structural, electronic, and vibrational properties of NanMg clusters (n=6–9, 18) have been determined using the Car-Parrinello method. We find that in the energetically preferred structures the magnesium impurity is never located at the center of the cluster. The validity of spherical jellium models and the effects of temperature are discussed.

Palladium-catalyzed carbonylation of 1,5-cyclooctadiene. Effects of temperature and pressure

1991 ◽  
Vol 56 (3) ◽  
pp. 663-672 ◽  
Author(s):  
Curtis B. Anderson ◽  
Rade Marković
Keyword(s):  
Carbon Monoxide ◽  
Oxidative Carbonylation ◽  
Influence Of Temperature ◽  
Carbonylation Reaction ◽  
Palladium Catalyzed ◽  
Effects Of Temperature ◽  
Temperature And Pressure

The influence of temperature and carbon monoxide pressure on the course of oxidative carbonylation reaction of 1,5-cyclooctadiene in the presence of the palladium(II) salts as a catalyst, was investigated.

Ab initio rate coefficients for reactions of 2,5-dimethylhexyl isomers with O2: temperature- and pressure-dependent branching ratios

2021 ◽  
Vol 23 (10) ◽  
pp. 6225-6240
Author(s):  
Mohamad Akbar Ali
Keyword(s):  
Ab Initio ◽  
Branching Ratios ◽  
Rate Coefficients ◽  
Temperature And Pressure

Pressures-dependence rate coefficients for the formation 2,2,5,5-tetramethyl-tetrahydrofuran.

scholarly journals Effects of temperature and pressure on the glass transitions of plastic bonded explosives

2000 ◽  
Vol 357-358 ◽  
pp. 89-95 ◽  
Author(s):  
Mary Stinecipher Campbell ◽  
Danielle Garcia ◽  
Deanne Idar
Keyword(s):  
Glass Transitions ◽  
Effects Of Temperature ◽  
Temperature And Pressure

scholarly journals Effects of Temperature and Pressure on Sulfate Reduction and Anaerobic Oxidation of Methane in Hydrothermal Sediments of Guaymas Basin

2004 ◽  
Vol 70 (2) ◽  
pp. 1231-1233 ◽  
Author(s):  
Jens Kallmeyer ◽  
Antje Boetius
Keyword(s):  
Sulfate Reduction ◽  
Deep Sea ◽  
Anaerobic Oxidation Of Methane ◽  
Anaerobic Oxidation ◽  
Guaymas Basin ◽  
Oxidation Of Methane ◽  
Hydrothermal Sediments ◽  
Deep Sea Sediments ◽  
Effects Of Temperature ◽  
Temperature And Pressure

ABSTRACT Rates of sulfate reduction (SR) and anaerobic oxidation of methane (AOM) in hydrothermal deep-sea sediments from Guaymas Basin were measured at temperatures of 5 to 200°C and pressures of 1 × 105, 2.2 × 107, and 4.5 × 107 Pa. A maximum SR of several micromoles per cubic centimeter per day was found at between 60 and 95°C and 2.2 × 107 and 4.5 × 107 Pa. Maximal AOM was observed at 35 to 90°C but generally accounted for less than 5% of SR.

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