molecular dynamics studies of the stability of co2
... characterizing the stability of methane and CO2 hydrates in water can help us understand their effects on earth’s environment and also fesibilty of long term CO2 sequestration in the sediments under the ocean floor. Hydrate stability can be better predicted by understanding the phenomena related to ...
... characterizing the stability of methane and CO2 hydrates in water can help us understand their effects on earth’s environment and also fesibilty of long term CO2 sequestration in the sediments under the ocean floor. Hydrate stability can be better predicted by understanding the phenomena related to ...
quantification of chirality: attempting the impossible
... whether the Large Medium and Small angles run in Clockwise or Anticlockwise order. In this representation, a chirality index is a continuous function of the shape, invariant under similarity and normalisable, that vanishes on the edges and median lines of the diagram, and only there. Such a function ...
... whether the Large Medium and Small angles run in Clockwise or Anticlockwise order. In this representation, a chirality index is a continuous function of the shape, invariant under similarity and normalisable, that vanishes on the edges and median lines of the diagram, and only there. Such a function ...
growth of k2co3-doped kdp crystal from an aqueous solution and an
... coefficient. The crystal structure is tetragonal with the lattice parameters a = b = 0.7448 nm and c = 0.6977 nm. A KDP single crystal is piezoelectric at room temperature, and below 123 K (Curie point) it transforms to the ferroelectric phase and has an orthorhombic structure. This crystal is an ex ...
... coefficient. The crystal structure is tetragonal with the lattice parameters a = b = 0.7448 nm and c = 0.6977 nm. A KDP single crystal is piezoelectric at room temperature, and below 123 K (Curie point) it transforms to the ferroelectric phase and has an orthorhombic structure. This crystal is an ex ...
Asp_calcite_FCM_Main_NatMat_Symplectic author accepted
... as expected based on its charge under the crystallization conditions, such that equivalent morphologies are observed at much higher solution concentrations of Gly than Asp (eg. 100 -200 mM Gly as compared with 10-20 mM Asp). The amounts of amino acids occluded within these crystals were determined u ...
... as expected based on its charge under the crystallization conditions, such that equivalent morphologies are observed at much higher solution concentrations of Gly than Asp (eg. 100 -200 mM Gly as compared with 10-20 mM Asp). The amounts of amino acids occluded within these crystals were determined u ...
Phase Diagrams and Ordering in Charged
... to understand the mechanism of raft formation.3 Considerable effort has been given to ternary systems composed of saturated lipid, unsaturated lipid, and cholesterol, where it is known that domains enriched in saturated lipid and cholesterol form a liquid-ordered phase in a matrix of an otherwise liq ...
... to understand the mechanism of raft formation.3 Considerable effort has been given to ternary systems composed of saturated lipid, unsaturated lipid, and cholesterol, where it is known that domains enriched in saturated lipid and cholesterol form a liquid-ordered phase in a matrix of an otherwise liq ...
Andrea Marino - Université de Rennes 1
... switching. As photo-reversible molecular switches, spin crossover (SCO) materials are of particular interest. These photomagnetic and photochromic prototype materials undergo metastable photoinduced phase transition between two states of different spin multiplicity, namely low-spin (LS) and high-spi ...
... switching. As photo-reversible molecular switches, spin crossover (SCO) materials are of particular interest. These photomagnetic and photochromic prototype materials undergo metastable photoinduced phase transition between two states of different spin multiplicity, namely low-spin (LS) and high-spi ...
Molecular Dynamics Simulation of the
... AMBER does not contain parameters for the sulfate fragment of taurine, the necessary values are adopted from Gaff (Table S1).23 The atomic charges of the BS needed to calculate the electrostatic contribution to the energy are derived by applying the RESP procedure24,25 where the charges are fit to the ...
... AMBER does not contain parameters for the sulfate fragment of taurine, the necessary values are adopted from Gaff (Table S1).23 The atomic charges of the BS needed to calculate the electrostatic contribution to the energy are derived by applying the RESP procedure24,25 where the charges are fit to the ...
Thermodynamics and Phase Diagrams
... FactSage in the list of websites at the end of this chapter). Several large integrated thermodynamic database computing systems have been developed in recent years (See list of websites at the end of this chapter.). The databases of these systems have been prepared by the following procedure. For ev ...
... FactSage in the list of websites at the end of this chapter). Several large integrated thermodynamic database computing systems have been developed in recent years (See list of websites at the end of this chapter.). The databases of these systems have been prepared by the following procedure. For ev ...
Production of calcium oxalate monohydrate, dihydrate or trihydrate
... monohydrate and dihydrate forms were found. To obtain the trihydrate form low temperatures are required. Gn the other hand, transformation of dihydrate to monohydrate in the solid form has been described and is known as the whewellitization process [1]. The most problematic process corresponds to th ...
... monohydrate and dihydrate forms were found. To obtain the trihydrate form low temperatures are required. Gn the other hand, transformation of dihydrate to monohydrate in the solid form has been described and is known as the whewellitization process [1]. The most problematic process corresponds to th ...
A Study of the Behavior of Alkyl Side Chains Phenols and Arenes in
... and non-covalent interactions were calculated for common (conventional) n-alkyl phenols and n-alkyl benzenes and also for the models of the cyclized forms of these compounds. The concepts of the cyclized forms were formulated on the basis of the study of the distribution of electron densities (atomi ...
... and non-covalent interactions were calculated for common (conventional) n-alkyl phenols and n-alkyl benzenes and also for the models of the cyclized forms of these compounds. The concepts of the cyclized forms were formulated on the basis of the study of the distribution of electron densities (atomi ...
Advanced Study of Switchable Spin Crossover Compounds Gavin Craig
... role of the synthetic inorganic chemist to that of a medicinal chemist searching for a new drug.1 By starting from promising building blocks, the magnetic properties of systems can be studied in a systematic fashion, with this approach aided immeasurably by structural data. One of the fundamental co ...
... role of the synthetic inorganic chemist to that of a medicinal chemist searching for a new drug.1 By starting from promising building blocks, the magnetic properties of systems can be studied in a systematic fashion, with this approach aided immeasurably by structural data. One of the fundamental co ...
Third phase formation in liquid/liquid extraction: a colloidal
... and was therefore used to evidence the self-association property of extractants. When the extractant generates a characteristic signal whose position and structure should change during aggregate formation, the aggregation of the extractants can be studied with NMR. Jensen et al.[30] obtained the equ ...
... and was therefore used to evidence the self-association property of extractants. When the extractant generates a characteristic signal whose position and structure should change during aggregate formation, the aggregation of the extractants can be studied with NMR. Jensen et al.[30] obtained the equ ...
Nanoporous molecular crystals - ORCA
... highly disordered included solvent is not resolved by XRD and therefore the crystal structure can appear nanoporous, or that crystal structure is retained when only a small amount of solvent remains but not on complete evacuation.47,48 Therefore, Barbour suggested that the most conclusive evidence f ...
... highly disordered included solvent is not resolved by XRD and therefore the crystal structure can appear nanoporous, or that crystal structure is retained when only a small amount of solvent remains but not on complete evacuation.47,48 Therefore, Barbour suggested that the most conclusive evidence f ...
Document
... in equilibrium with the liquid. The eutectic temperature of 130 °C is the lowest possible melting point for a mixture of X and Y. At temperatures below 130 °C, mixtures of X and Y exist together only in solid form. Consider a 100-g mixture composed of 20 g of X and 80 g of Y. In this mixture, X a ...
... in equilibrium with the liquid. The eutectic temperature of 130 °C is the lowest possible melting point for a mixture of X and Y. At temperatures below 130 °C, mixtures of X and Y exist together only in solid form. Consider a 100-g mixture composed of 20 g of X and 80 g of Y. In this mixture, X a ...
growth and characterization of methyl orange doped kap
... lasers and high power systems therefore many researcher and scientists tried to grow the single crystal of various materials with high thermal stability and still searching good one. Hence TG/DTA analysis was carried out to check the thermal stability of the Undoped and Methyl Orange doped KAP cryst ...
... lasers and high power systems therefore many researcher and scientists tried to grow the single crystal of various materials with high thermal stability and still searching good one. Hence TG/DTA analysis was carried out to check the thermal stability of the Undoped and Methyl Orange doped KAP cryst ...
ABSTRACT Title of Document:
... in coexisting phases. Therefore, we have investigated the behavior of a PB-b-PEO diblock copolymer of narrow polydispersity (1.04) and roughly equivalent block lengths (54.7 wt% PEO) in the methanol/cyclohexane binary solvent system, which is partially miscible at room temperature and exhibits an am ...
... in coexisting phases. Therefore, we have investigated the behavior of a PB-b-PEO diblock copolymer of narrow polydispersity (1.04) and roughly equivalent block lengths (54.7 wt% PEO) in the methanol/cyclohexane binary solvent system, which is partially miscible at room temperature and exhibits an am ...
Structural, Optical, Electrical and Thermal Characterizations of Pure
... amino acid with a non-reactive hydrophobic methyl Copyright © 2011 SciRes. ...
... amino acid with a non-reactive hydrophobic methyl Copyright © 2011 SciRes. ...
Structure and packing of phosphatidylcholines in lamellar and
... than ionic detergents is that the biological function of solubilized membrane proteins is in many cases preserved. Moreover, a theoretical understanding of micellar and liquid-crystalline aggregates may be easier to achieve than with ionic detergents due to the absence of electrostatic head group in ...
... than ionic detergents is that the biological function of solubilized membrane proteins is in many cases preserved. Moreover, a theoretical understanding of micellar and liquid-crystalline aggregates may be easier to achieve than with ionic detergents due to the absence of electrostatic head group in ...
Simulating Induced Interdigitation in Membranes
... T* ¼ 0.1. A typical simulation required 100,000 cycles of which 20,000 cycles were needed for equilibration. Per cycle it is chosen with a probability of 70% whether to perform 50 DPD time steps or to make an attempt to change the area of the box. This equilibration time was set by monitoring the ar ...
... T* ¼ 0.1. A typical simulation required 100,000 cycles of which 20,000 cycles were needed for equilibration. Per cycle it is chosen with a probability of 70% whether to perform 50 DPD time steps or to make an attempt to change the area of the box. This equilibration time was set by monitoring the ar ...
Nucleation Rates of Supercooled Water
... A concentration dependency of the mixture on the supercooling for a given value of J. • the distribution of the clusters of the mixture molecules probably do not influence the linearity or they are statisticaly homogeneous ...
... A concentration dependency of the mixture on the supercooling for a given value of J. • the distribution of the clusters of the mixture molecules probably do not influence the linearity or they are statisticaly homogeneous ...
Preparation of Reducing Sugar Hydrolyzed from High
... crystalline orientation of cellulose, thus improving the yield of fermentable sugar in enzymatic hydrolysis [2-4]. Chemical methods have been employed to carry out pretreatment on grape stalks to regain both hemicellulose and cellulose [5]. However, the wastewater, which contained chemical substance ...
... crystalline orientation of cellulose, thus improving the yield of fermentable sugar in enzymatic hydrolysis [2-4]. Chemical methods have been employed to carry out pretreatment on grape stalks to regain both hemicellulose and cellulose [5]. However, the wastewater, which contained chemical substance ...
feature article
... an increasingly better solvent for ionic amphiphiles due to the increasing dissociation of the head groups and thus increasing hydrophilic interaction. In mixtures with ionic amphiphiles, it is thus the upper critical piont cp6 of the (lower) A-D gap that plays an important role in the phase behavio ...
... an increasingly better solvent for ionic amphiphiles due to the increasing dissociation of the head groups and thus increasing hydrophilic interaction. In mixtures with ionic amphiphiles, it is thus the upper critical piont cp6 of the (lower) A-D gap that plays an important role in the phase behavio ...
Herbert Ipser, Olga P. Semenova, Regina
... = 15.189(2) Å, b = 8.799(1) Å, c = 13.602(2) Å and = 123.83(1)°. For the entire data set of 3706 independent reflections residual values are R = 0.0461 and Rw = 0.0789. The structure was found to be isotypic to Pb9Pd13 with In and Sb on the Pb-sites. The existence of a further ternary compound, wh ...
... = 15.189(2) Å, b = 8.799(1) Å, c = 13.602(2) Å and = 123.83(1)°. For the entire data set of 3706 independent reflections residual values are R = 0.0461 and Rw = 0.0789. The structure was found to be isotypic to Pb9Pd13 with In and Sb on the Pb-sites. The existence of a further ternary compound, wh ...
Nanoelectrical analysis of single molecules and atomic
... Peter Nirmalraj1*, Damien Thompson2,3, Agustín Molina-Ontoria4, Marilyne Sousa1, Nazario Martín4, Bernd Gotsmann1 and Heike Riel1 Evaluating the built-in functionality of nanomaterials under practical conditions is central for their proposed integration as active components in next-generation electr ...
... Peter Nirmalraj1*, Damien Thompson2,3, Agustín Molina-Ontoria4, Marilyne Sousa1, Nazario Martín4, Bernd Gotsmann1 and Heike Riel1 Evaluating the built-in functionality of nanomaterials under practical conditions is central for their proposed integration as active components in next-generation electr ...
Liquid crystal
Liquid crystals (LCs) are matter in a state that has properties between those of conventional liquid and those of solid crystal. For instance, a liquid crystal may flow like a liquid, but its molecules may be oriented in a crystal-like way. There are many different types of liquid-crystal phases, which can be distinguished by their different optical properties (such as birefringence). When viewed under a microscope using a polarized light source, different liquid crystal phases will appear to have distinct textures. The contrasting areas in the textures correspond to domains where the liquid-crystal molecules are oriented in different directions. Within a domain, however, the molecules are well ordered. LC materials may not always be in a liquid-crystal phase (just as water may turn into ice or steam).Liquid crystals can be divided into thermotropic, lyotropic and metallotropic phases. Thermotropic and lyotropic liquid crystals consist of organic molecules. Thermotropic LCs exhibit a phase transition into the liquid-crystal phase as temperature is changed. Lyotropic LCs exhibit phase transitions as a function of both temperature and concentration of the liquid-crystal molecules in a solvent (typically water). Metallotropic LCs are composed of both organic and inorganic molecules; their liquid-crystal transition depends not only on temperature and concentration, but also on the inorganic-organic composition ratio.Examples of liquid crystals can be found both in the natural world and in technological applications. Most contemporary electronic displays use liquid crystals. Lyotropic liquid-crystalline phases are abundant in living systems. For example, many proteins and cell membranes are liquid crystals. Other well-known examples of liquid crystals are solutions of soap and various related detergents, as well as the tobacco mosaic virus.