scholarly journals Computational study of the chromatographic enantioseparation of tris(acetylacetonato)cobalt(III) complexes on an arginine complex of cobalt(III) acting as a chiral selector

2002 ◽  
Vol 67 (11) ◽  
pp. 735-744 ◽  
Author(s):  
Ljiljana Cuckovic ◽  
Ismet Hodzic ◽  
Svetozar Niketic
Keyword(s):  
Total Energy ◽  
Chromatographic Separation ◽  
Predictive Power ◽  
Computational Study ◽  
Stationary Phases ◽  
Chiral Selector ◽  
Experimental Results ◽  
Elution Order ◽  
Practical Applications ◽  
Energy Of Interaction

Acomputational procedure for the modelling of chromatographic separation of neutral tris(acetylacetonato)cobalt(III) into enantiomers on a dinitrobis(arginine)cobalt(III) complex as a chiral selector is described. Predicted elution order calculated from the differences in total energy of interaction for ? and ? selectands is in agreement with the experimental results. Predictive power of the method and its possible practical applications in designing efficient chiral stationary phases is demonstrated.

scholarly journals Comparative Chiral Separation of Thalidomide Class of Drugs Using Polysaccharide-Type Stationary Phases with Emphasis on Elution Order and Hysteresis in Polar Organic Mode

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 111
Author(s):  
Mohammadhassan Foroughbakhshfasaei ◽  
Máté Dobó ◽  
Francisc Boda ◽  
Zoltán-István Szabó ◽  
Gergő Tóth
Keyword(s):  
Mobile Phase ◽  
Stationary Phases ◽  
Screening Strategy ◽  
Chiral Selector ◽  
Elution Order ◽  
Mobile Phases ◽  
Chiralcel Od ◽  
Separation Capacity ◽  
New Type ◽  
Chiral Screening

The enantioseparation of four phthalimide derivatives (thalidomide, pomalidomide, lenalidomide and apremilast) was investigated on five different polysaccharide-type stationary phases (Chiralpak AD, Chiralpak AS, Lux Amylose-2, Chiralcel OD and Chiralcel OJ-H) using neat methanol (MeOH), ethanol (EtOH), 1-propanol (PROP), 2-propanol (IPA) and acetonitrile (ACN) as polar organic mobile phases and also in combination. Along with the separation capacity of the applied systems, our study also focuses on the elution sequences, the effect of mobile phase mixtures and the hysteresis of retention and selectivity. Although on several cases extremely high resolutions (Rs > 10) were observed for certain compounds, among the tested conditions only Chiralcel OJ-H column with MeOH was successful for baseline-separation of all investigated drugs. Chiral selector- and mobile-phase-dependent reversals of elution order were observed. Reversal of elution order and hysteresis of retention and enantioselectivity were further investigated using different eluent mixtures on Chiralpak AD, Chiralcel OD and Lux Amylose-2 column. In an IPA/MeOH mixture, enantiomer elution-order reversal was observed depending on the eluent composition. Furthermore, in eluent mixtures, enantioselectivity depends on the direction from which the composition of the eluent is approached, regardless of the eluent pair used on amylose-based columns. Using a mixture of polar alcohols not only the selectivities but the enantiomer elution order can also be fine-tuned on Chiralpak AD column, which opens up the possibility of a new type of chiral screening strategy.

scholarly journals A Ternary Map of Ni–Mn–Ga Heusler Alloys from Ab Initio Calculations

Metals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 973
Author(s):  
Yulia Sokolovskaya ◽  
Olga Miroshkina ◽  
Danil Baigutlin ◽  
Vladimir Sokolovskiy ◽  
Mikhail Zagrebin ◽  
...  
Keyword(s):  
First Principles ◽  
Predictive Power ◽  
Computational Study ◽  
Heusler Alloys ◽  
Functional Materials ◽  
Ternary Diagram ◽  
Compositional Stability ◽  
Theoretical Predictions ◽  
Simultaneous Stability ◽  
Tetragonal Martensite

In the search for new magnetic functional materials, non-stoichiometric compounds remain a relatively unexplored territory. While experimentalists create new compositions looking for improved functional properties, their work is not guided by systematic theoretical predictions. Being designed for perfect periodic crystals, the majority of first-principles approaches struggle with the concept of a non-stoichiometric system. In this work, we attempt a systematic computational study of magnetic and structural properties of Ni–Mn–Ga, mapped onto ternary composition diagrams. Compositional stability was examined using the convex hull analysis. We show that the cubic austenite has its stability region close to the stoichiometric Ni2MnGa, in agreement with experimental data, while the tetragonal martensite spreads its stability over a wider range of Mn and Ni contents. The unstable compositions in both austenite and martensite states are located in the Ga-rich corner of the ternary diagram. We note that simultaneous stability of the austenite and martensite should be considered for potentially stable compounds suitable for synthesis. The majority of compounds are predicted to be ferrimagnetically ordered in both austenitic and martensitic states. The methodology used in this work is computationally tractable, yet it delivers some predictive power. For experimentalists who plan to synthesize stable Ni–Mn–Ga compounds with ferromagnetic order, we narrow the target compositional range substantially.

Random Forces Resulting From Internal Two-Phase Flow on Bends and Tees

2006 ◽  
Author(s):  
E. de Langre ◽  
J. L. Riverin ◽  
M. J. Pettigrew
Keyword(s):  
Two Phase Flow ◽  
Experimental Results ◽  
Time Dependent ◽  
Phase Flow ◽  
Water Mixture ◽  
Dimensionless Form ◽  
Two Phase ◽  
Practical Applications ◽  
Random Forces

The time dependent forces resulting from a two-phase air-water mixture flowing in an elbow and a tee are measured. Their magnitudes as well as their spectral contents are analyzed. Comparison is made with previous experimental results on similar systems. For practical applications a dimensionless form is proposed to relate the characteristics of these forces to the parameters defining the flow and the geometry of the piping.

A computational study of the chromatographic separation of racemic mixtures

1995 ◽  
Vol 41 (5-6) ◽  
pp. 161-166 ◽  
Author(s):  
A. M. Edge ◽  
D. M. Heaton ◽  
K. D. Bartle ◽  
A. A. Clifford ◽  
P. Myers
Keyword(s):  
Chromatographic Separation ◽  
Computational Study ◽  
Racemic Mixtures

Ab Initio Investigation of Structural and Electronic Properties of ErPb3 in AB3 Structure

2016 ◽  
Vol 28 ◽  
pp. 39-42 ◽  
Author(s):  
Shubha Dubey ◽  
Gitanjali Pagare ◽  
Ekta Jain ◽  
Sankar P. Sanyal
Keyword(s):  
Bulk Modulus ◽  
Total Energy ◽  
Electronic Properties ◽  
Density Of States ◽  
Experimental Results ◽  
Energy Calculation ◽  
Present Calculation ◽  
Full Potential ◽  
Local Spin Density Approximation ◽  
Calculated Density

The structural properties and electronic properties of the intermetallic compound ErPb3 which crystallize in AuCu3 type structure (AB3) are studied by means of first principles total energy calculation using full potential linearized plane wave method (FP-LAPW) within the generalized gradient approximation of Perdew, Burke and Ernzrhof (PBE) and local spin density approximation (LSDA) for the exchange correlation functional and including spin magnetic calculation. The total energy is computed as a function of volume and fitted to the Birch-Murnaghan equation of state. The ground state properties of this compound such as equilibrium lattice parameter (a0), bulk modulus (B), and its pressure derivative (B’) are calculated and compared with the available experimental results. We find good agreement with the other theoretical and experimental results. For the compounds, the values of lattice constants obtained by PBE-GGA overestimates and by LSDA underestimates the available experimental values for the same, which verifies the reliability of the present calculation. The value obtained for the bulk modulus is 50.63 GPa. The analysis of electronic properties is achieved by the calculation of the band structures and the density of states in both the spin up and spin down modes, which show a metallic character of ErPB3 due to zero band gap. The values of calculated density of states are found to be 0.36 eV/states and 11.46 eV/states in spin-up and spin-down mode respectively. The calculated magnetic moment (μm) of ErPb3 is 2.06.

Pneumatic Mechanism of Gas Cooled or Heated Through a Throttle Orifice

2011 ◽  
Vol 141 ◽  
pp. 408-412 ◽  
Author(s):  
Yao Bao Yin ◽  
Ling Li
Keyword(s):  
Equation Of State ◽  
Total Energy ◽  
Negative Energy ◽  
Experimental Results ◽  
Attractive Force ◽  
Positive Energy ◽  
Real Gas ◽  
Thomson Coefficient ◽  
Theoretical Results ◽  
Conversion Temperature

The mechanism of gas cooled or heated through a pneumatic throttle orifice is analyzed. Supposing the total energy of the gas is constant, if the force between the molecules does positive energy, it makes gas heated; if it does negative energy, it makes gas cooled. The conversion temperature of gas is an evaluation parameter for repulsive or attractive force. It has utilized Joule-Thomson coefficient and real gas equation of state to obtain the characteristics of conversion temperature, and the relationships between the molecules distance and the phenomenon of gas cooled or heated after throttle at normal temperature by the conversion characteristics are achieved. The experimental results agreed well with the theoretical results.

Chromatographic separation of enantiomers on network—polymeric chiral stationary phases

1996 ◽  
Vol 741 (1) ◽  
pp. 23-31 ◽  
Author(s):  
Shalini Andersson ◽  
Stig Allenmark ◽  
Per Möller ◽  
Börje Persson ◽  
Domingo Sanchez
Keyword(s):  
Chromatographic Separation ◽  
Stationary Phases ◽  
Chiral Stationary Phases ◽  
Separation Of Enantiomers ◽  
Polymeric Chiral Stationary Phases
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