3 research outputs found
Π ΠΈΡΠΌΠ° Π² ΡΠ°ΠΌΠΊΠ°Ρ ΡΡΠ΅Π΄Π½Π΅Π²Π΅ΠΊΠΎΠ²ΠΎΠ³ΠΎ ΠΊΡΡΠΌΡΠΊΠΎΡΠ°ΡΠ°ΡΡΠΊΠΎΠ³ΠΎ ΡΠΈΠ»Π»Π°Π±ΠΈΡΠ΅ΡΠΊΠΎΠ³ΠΎ ΡΡΠΈΡ Π°
Π ΠΏΡΠ΅Π΄Π»ΠΎΠΆΠ΅Π½Π½ΠΎΠΉ ΡΡΠ°ΡΡΠ΅ ΠΏΡΠ΅Π΄ΡΡΠ°Π²Π»Π΅Π½ ΡΠ΅ΠΎΡΠ΅ΡΠΈΡΠ΅ΡΠΊΠΈΠΉ ΠΌΠ°ΡΠ΅ΡΠΈΠ°Π», ΠΊΠΎΡΠΎΡΡΠΉ
ΡΠ°ΡΠΊΡΡΠ²Π°Π΅Ρ ΡΡΡΠ½ΠΎΡΡΡ ΠΈ ΠΎΡΠΎΠ±Π΅Π½Π½ΠΎΡΡΠΈ ΡΠΈΡΠΌΡ, ΠΏΠΎΠ΄ΠΊΡΠ΅ΠΏΠ»ΡΠ½Π½ΡΠΉ Π½Π΅ΠΎΠ±Ρ
ΠΎΠ΄ΠΈΠΌΡΠΌ ΠΌΠ°ΡΠ΅ΡΠΈΠ°Π»ΠΎΠΌ ΠΈΠ· ΠΊΡΡΠΌΡΠΊΠΎΡΠ°ΡΠ°ΡΡΠΊΠΎΠΉ Π»ΠΈΡΠ΅ΡΠ°ΡΡΡΡ.Π£ Π·Π°ΠΏΡΠΎΠΏΠΎΠ½ΠΎΠ²Π°Π½ΡΠΉ ΡΡΠ°ΡΡΡ ΠΏΡΠ΅Π΄ΡΡΠ°Π²Π»Π΅Π½ΠΈΠΉ ΡΠ΅ΠΎΡΠ΅ΡΠΈΡΠ½ΠΈΠΉ ΠΌΠ°ΡΠ΅ΡΡΠ°Π», ΡΠΎ ΡΠΎΠ·ΠΊΡΠΈΠ²Π°Ρ ΡΡΡΠ½ΡΡΡΡ Ρ ΠΎΡΠΎΠ±Π»ΠΈΠ²ΠΎΡΡΡ ΡΠΈΠΌΠΈ, ΠΏΡΠ΄ΠΊΡΡΠΏΠ»Π΅Π½ΠΈΠΉ Π½Π΅ΠΎΠ±Ρ
ΡΠ΄Π½ΠΈΠΌ ΠΌΠ°ΡΠ΅ΡΡΠ°Π»ΠΎΠΌ ΡΠ· ΠΊΡΠΈΠΌΡΡΠΊΠΎΡΠ°ΡΠ°ΡΡΡΠΊΠΎΡ Π»ΡΡΠ΅ΡΠ°ΡΡΡΠΈ.In offered article the theoretical material which opens essence and features of
the rhyme, supported by a necessary material from crimean tatars literatures is
submitted
Optimizing nonbonded interactions of the OPLS force field for aqueous solutions of carbohydrates: How to capture both thermodynamics and dynamics
Knowledge on thermodynamic and transport properties of aqueous solutions of carbohydrates is of great interest for process and product design in the food, pharmaceutical, and biotechnological industries. Molecular simulation is a powerful tool to calculate these properties, but current classical force fields cannot provide accurate estimates for all properties of interest. The poor performance of the force fields is mainly observed for concentrated solutions, where solute-solute interactions are overestimated. In this study, we propose a method to refine force fields, such that solute-solute interactions are more accurately described. The OPLS force field combined with the SPC/Fw water model is used as a basis. We scale the nonbonded interaction parameters of sucrose, a disaccharide. The scaling factors are chosen in such a way that experimental thermodynamic and transport properties of aqueous solutions of sucrose are accurately reproduced. Using a scaling factor of 0.8 for Lennard-Jones energy parameters (Ο΅) and a scaling factor of 0.95 for partial atomic charges (q), we find excellent agreement between experiments and computed liquid densities, thermodynamic factors, shear viscosities, self-diffusion coefficients, and Fick (mutual) diffusion coefficients. The transferability of these optimum scaling factors to other carbohydrates is verified by computing thermodynamic and transport properties of aqueous solutions of d-glucose, a monosaccharide. The good agreement between computed properties and experiments suggests that the scaled interaction parameters are transferable to other carbohydrates, especially for concentrated solutions.Engineering Thermodynamic