Ultimate H2 and CH4 adsorption in slit-like carbon nanopores at 298 K: a molecular dynamics study

RSC Advances ◽  
2014 ◽  
Vol 4 (44) ◽  
pp. 22848-22855 ◽  
Author(s):  
Eric Poirier
Keyword(s):  
Molecular Dynamics ◽  
Room Temperature ◽  
High Pressures ◽  
Gas Adsorption ◽  
Methane Storage ◽  
Molecular Dynamics Calculations ◽  
Ch4 Adsorption ◽  
Slit Pores ◽  
Very High ◽  
Carbon Slit Pores

Molecular dynamics calculations of gas adsorption in ideal carbon slit pores provide new insights into the physical limits of nanocarbons for hydrogen and methane storage at very high pressures and room temperature.

scholarly journals 3D Metal–Organic Frameworks Based on Co(II) and Bithiophendicarboxylate: Synthesis, Crystal Structures, Gas Adsorption, and Magnetic Properties

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1269
Author(s):  
Vadim A. Dubskikh ◽  
Anna A. Lysova ◽  
Denis G. Samsonenko ◽  
Alexander N. Lavrov ◽  
Konstantin A. Kovalenko ◽  
...  
Keyword(s):  
Room Temperature ◽  
Gas Adsorption ◽  
Magnetic Moments ◽  
Bet Surface Area ◽  
Separation Performance ◽  
Bridging Ligands ◽  
Magnetization Data ◽  
Metal Organic ◽  
Ch4 Adsorption ◽  
Gas Separation Performance

Three new 3D metal-organic porous frameworks based on Co(II) and 2,2′-bithiophen-5,5′-dicarboxylate (btdc2−) [Co3(btdc)3(bpy)2]·4DMF, 1; [Co3(btdc)3(pz)(dmf)2]·4DMF·1.5H2O, 2; [Co3(btdc)3(dmf)4]∙2DMF∙2H2O, 3 (bpy = 2,2′-bipyridyl, pz = pyrazine, dmf = N,N-dimethylformamide) were synthesized and structurally characterized. All compounds share the same trinuclear carboxylate building units {Co3(RCOO)6}, connected either by btdc2– ligands (1, 3) or by both btdc2– and pz bridging ligands (2). The permanent porosity of 1 was confirmed by N2, O2, CO, CO2, CH4 adsorption measurements at various temperatures (77 K, 273 K, 298 K), resulted in BET surface area 667 m2⋅g−1 and promising gas separation performance with selectivity factors up to 35.7 for CO2/N2, 45.4 for CO2/O2, 20.8 for CO2/CO, and 4.8 for CO2/CH4. The molar magnetic susceptibilities χp(T) were measured for 1 and 2 in the temperature range 1.77–330 K at magnetic fields up to 10 kOe. The room-temperature values of the effective magnetic moments for compounds 1 and 2 are μeff (300 K) ≈ 4.93 μB. The obtained results confirm the mainly paramagnetic nature of both compounds with some antiferromagnetic interactions at low-temperatures T < 20 K in 2 between the Co(II) cations separated by short pz linkers. Similar conclusions were also derived from the field-depending magnetization data of 1 and 2.

Elastic Moduli of H2O: Liquid, Ice VI and Ice VII

1983 ◽  
Vol 22 ◽  
Author(s):  
M. Grimsditch ◽  
A. Rahman ◽  
A. Poliant
Keyword(s):  
Molecular Dynamics ◽  
Bulk Modulus ◽  
Room Temperature ◽  
Elastic Moduli ◽  
Brillouin Scattering ◽  
Density Measurements ◽  
Molecular Dynamics Calculations ◽  
Pressure Region ◽  
Scattering Study ◽  
High Pressure Region

ABSTRACTThe results of a Brillouin scattering study of the room temperature phases of H2;O (liquid, ice VI and ice VII) up to 30 GPa are presented. Longitudinal elastic moduli thus obtained are compared with values of the bulk modulus obtained from density measurements [1] and with both static and molecular dynamics calculations of the bulk modulus using potentials which have been proposed in studies of the liquid state. The calculations indicate that the potentials are not capable of describing the high pressure region of ice VII.

The Microstructure of Diene Polymers. II. Polyisoprenes and Polybutadienes Prepared at High Pressures

1954 ◽  
Vol 27 (4) ◽  
pp. 958-961
Author(s):  
W. S. Richardson
Keyword(s):  
Free Radical ◽  
Hydrostatic Pressure ◽  
Chemical Reactions ◽  
Atmospheric Pressure ◽  
Room Temperature ◽  
High Pressures ◽  
Bulk Polymerization ◽  
Extensive Investigation ◽  
Very High ◽  
Increased Pressure

Abstract The rapid bulk polymerization of isoprene at room temperature under high hydrostatic pressure was apparently first observed by Bridgman and Conant. A more extensive investigation by Conant and Tongberg established the free radical nature of the polymerization (peroxide catalysis and hydroquinone inhibition). The latter workers also noted the solubility and elasticity of polymers made to moderate conversion and the insoluble crumbly nature (gelation) of the polymers made to very high conversion. In view of the well known effect of increased pressure in driving chemical reactions in the direction of the products of least specific volume, it is of interest to consider the possibility that diene polymers made at high pressures may be different in microstructure from polymers made at comparable temperatures but near atmospheric pressure.

Cold Consolidation of Powder by Hydrostatic Extrusion

1974 ◽  
Vol 188 (1) ◽  
pp. 639-645 ◽  
Author(s):  
R. L. Hewitt ◽  
W. Wallace ◽  
M. C. Demalherbe
Keyword(s):  
Strain Hardening ◽  
Metal Powder ◽  
Room Temperature ◽  
High Pressures ◽  
Hydrostatic Extrusion ◽  
Bonding Mechanism ◽  
Similar Composition ◽  
Isostatic Compaction ◽  
Very High ◽  
Strength Improvement

The isostatic compaction and hydrostatic extrusion of two atomized powders, namely Alcoa grade 1202 aluminium and Atomet 28 iron, are described and it is shown that the extrusion pressures for these powders may be 50-100 per cent greater than for an equivalent wrought material. Results of mechanical testing and metallographic and fractographic examinations of the extruded aluminium compacts are presented which show that good bonding can be developed by hydrostatic extrusion at ratios of 6·25 and that the resultant strengths can be higher than that of wrought material of a similar composition. This strength improvement is attributed to the strain hardening undergone by the materials during compaction. An interpretation of the bonding mechanism is also given. Although it has been shown that isostatic compaction and hydrostatic extrusion can be combined to produce well-bonded bar material from metal powder at room temperature, it is suggested that the method is limited by the very high pressures that would be required to produce materials of commercial interest.

An experimental determination of the melting curves of argon and nitrogen into the 10000 atm region

1954 ◽  
Vol 225 (1162) ◽  
pp. 393-405 ◽  
Keyword(s):  
Low Temperatures ◽  
Room Temperature ◽  
Small Volume ◽  
High Pressures ◽  
Steel Tube ◽  
Melting Curves ◽  
New Apparatus ◽  
Very High ◽  
Small Steel

A new apparatus for measuring melting curves at low temperatures and very high pressures is described. It is essentially a combined cryostat and high-pressure intensifier connected by a single junction at room temperature. The pressure is produced in a number of stages culminating in a single intensification stroke on to a small volume of gas maintained at low temperatures in a long steel tube. Solidification and melting are detected in this tube by means of a small steel pellet, which may be moved by an external magnetiċ field when the substance is fluid. Experiments have been carried out on argon and nitrogen. The solid-fluid equilibrium line has been extended to 8250 atm at 234° K for argon, and to 9100 atm at 180° K for nitrogen.

Density dependence of the collision-induced light scattering spectral moments of argon

1981 ◽  
Vol 59 (10) ◽  
pp. 1475-1480 ◽  
Author(s):  
M. Zoppi ◽  
F. Barocchi ◽  
D. Varshneya ◽  
M. Neumann ◽  
T. A. Litovitz
Keyword(s):  
Molecular Dynamics ◽  
Light Scattering ◽  
Liquid Phase ◽  
Gas Phase ◽  
Room Temperature ◽  
Polarizability Anisotropy ◽  
Spectral Moments ◽  
Dilute Gas ◽  
Induced Dipole ◽  
Molecular Dynamics Calculations

The zeroth and second moment of the collision induced light scattering in argon have been measured as a function of the density in the gas phase up to 530 amagat at room temperature and in the liquid phase near the triple point. The experimental results have been compared with molecular dynamics calculations in both phases assuming the dipole – induced dipole model and an empirical form for the interaction induced polarizability anisotropy which was previously derived from the dilute gas experiments. The overall agreement between the calculated values of the moments employing the empirical model of anisotropy and the experimental ones is very satisfactory. In particular, the value of considering both the moments for this comparison is pointed out.

scholarly journals Reconciling Experimental and Theoretical Vibrational Deactivation in Low-Energy O+N2 Collisions

2021 ◽  
Author(s):  
Qizhen Hong ◽  
Massimiliano Bartolomei ◽  
Fabrizio Esposito ◽  
Cecilia Coletti ◽  
Quanhua Sun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Atomic Oxygen ◽  
Room Temperature ◽  
Molecular Nitrogen ◽  
Low Energy ◽  
Inelastic Collisions ◽  
Experimental Results ◽  
Molecular Dynamics Calculations

Molecular dynamics calculations of inelastic collisions of atomic oxygen with molecular nitrogen are known to show orders of magnitude discrepancies with experimental results in the range from room temperature to...

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