scholarly journals New Force-Field for Organosilicon Molecules in the Liquid Phase

2021 ◽  
Author(s):  
Miguel Jorge ◽  
Andrew W. Milne ◽  
Maria Cecilia Barrera ◽  
José R. B. Gomes
Keyword(s):  
Liquid Phase ◽  
Force Field

Perfluormethyl-Element-Liganden, XI Die Schwingungsspektren von (CF3)2EMn(CO)5 (E=P, As) / Perfluoromethyl Element Ligands, XI. Vibrational Spectra of (CF3)2EMn(CO)5 (E = P, As)

1975 ◽  
Vol 30 (7-8) ◽  
pp. 539-543 ◽  
Author(s):  
Reinhard Demuth ◽  
Joseph Grobe ◽  
Robert Rau
Keyword(s):  
Liquid Phase ◽  
Force Field ◽  
Gas Phase ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Ir And Raman Spectra ◽  
Normal Coordinate ◽  
Ir And Raman

The gas phase IR and liquid phase IR and Raman spectra of (CF3)2PMn(CO)5 and (CF3)2AsMn(CO)6 have been recorded. The spectra are assigned on the basis of a normal coordinate analysis using a transferred force field.

Parametrisation of a force field of acetamide for simulations of the liquid phase

2015 ◽  
Vol 113 (17-18) ◽  
pp. 2716-2724 ◽  
Author(s):  
Jorge A. Aguilar-Pineda ◽  
G. Arlette Méndez-Maldonado ◽  
Edgar Núñez-Rojas ◽  
José Alejandre
Keyword(s):  
Liquid Phase ◽  
Force Field

Supra-Atomic Coarse-Grained GROMOS Force Field for Aliphatic Hydrocarbons in the Liquid Phase

2015 ◽  
Vol 11 (7) ◽  
pp. 2925-2937 ◽  
Author(s):  
Andreas P. Eichenberger ◽  
Wei Huang ◽  
Sereina Riniker ◽  
Wilfred F. van Gunsteren
Keyword(s):  
Liquid Phase ◽  
Force Field ◽  
Aliphatic Hydrocarbons ◽  
Coarse Grained ◽  
Gromos Force Field

Statistical Mechanics of Deuterium Exchange Reactions: Recalculation of Thermodynamic Properties of Water-Methanol Reactions

1979 ◽  
Vol 32 (3) ◽  
pp. 465 ◽  
Author(s):  
JR Khurma ◽  
DV Fenby
Keyword(s):  
Liquid Phase ◽  
Thermodynamic Properties ◽  
Force Field ◽  
Gas Phase ◽  
Vapour Pressure ◽  
The Other ◽  
Exchange Reactions ◽  
Statistical Mechanical ◽  
Experimental Values ◽  
Methanol Reactions

Thermodynamic properties of the reactions CH3OH+HDO → CH3D+H2O CH3OH+D2O → CH3OD+HDO in the gas phase are calculated from statistical mechanical equations. Two sets of calculated harmonic frequencies are used: one obtained from an experimental force field and the other from an ab initio force field. Thermodynamic properties of the corresponding liquid-phase reactions are obtained by combining the gas-phase values with vapour-pressure isotope effect results. The calculated properties are compared with published experimental values.

scholarly journals Liquid-Phase Separation Of Oil Sludges In The Field Of Centrifugal Forces Using A Deemulgator

2021 ◽  
Vol 03 (07) ◽  
pp. 12-17
Author(s):  
Yakhyayev Nodir ◽  
◽  
Raximov Bekzod ◽  
Alikabulob Shukhrat ◽  
Shukrullayev Botir ◽  
...  
Keyword(s):  
Phase Separation ◽  
Liquid Phase ◽  
Force Field ◽  
Raw Materials ◽  
Liquid Phase Separation ◽  
Oil Refinery ◽  
Oil Sludge ◽  
Oil Refining ◽  
Centrifugal Forces ◽  
Experimental Laboratory

The process of separation of oil sludge, which is obtained after cleaning the oil refining units of the Bukhara oil refinery, is presented. Methods of obtaining petroleum liquid rafinate using several experimental laboratory installations for liquid-phase separation of oil sludge in a centrifugal force field with the use of a deemulgator "Disolvan-4411" and sawdust from the processing of old furniture of local raw materials are used. The composition and amount of heavy sediment and clarified oil products from oil sludge were obtained

scholarly journals Consistent Force Field Captures Homolog Resolved HP1 Phase Separation

2021 ◽  
Author(s):  
Andrew P. Latham ◽  
Bin Zhang
Keyword(s):  
Phase Separation ◽  
Liquid Phase ◽  
Force Field ◽  
Large Scale ◽  
Spatial Organization ◽  
Structural Difference ◽  
Liquid Phase Separation ◽  
Coarse Grained ◽  
Disordered Proteins ◽  
Liquid Liquid Phase Separation

Many proteins have been shown to function via liquid-liquid phase separation. Computational modeling could offer much needed structural details of protein condensates and reveal the set of molecular interactions that dictate their stability. However, the presence of both ordered and disordered domains in these proteins places a high demand on the model accuracy. Here, we present an algorithm to derive a coarse-grained force field, MOFF, that can model both ordered and disordered proteins with consistent accuracy. It combines maximum entropy biasing, least-squares fitting, and basic principles of energy landscape theory to ensure that MOFF recreates experimental radii of gyration while predicting the folded structures for globular proteins with lower energy. The theta temperature determined from MOFF separates ordered and disordered proteins at 300 K and exhibits a strikingly linear relationship with amino acid sequence composition. We further applied MOFF to study the phase behavior of HP1, an essential protein for posttranslational modification and spatial organization of chromatin. The force field successfully resolved the structural difference of two HP1 homologs, despite their high sequence similarity. We carried out large scale simulations with hundreds of proteins to determine the critical temperature of phase separation and uncover multivalent interactions that stabilize higher-order assemblies. In all, our work makes significant methodological strides to connect theories of ordered and disordered proteins and provides a powerful tool for studying liquid-liquid phase separation with near-atomistic details.

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