scholarly journals Solvent Dynamics and Thermodynamics at the Crystal-Solution Interface of Ibuprofen

2019 ◽  
Author(s):  
Veselina Marinova ◽  
Geoffrey P. F. Wood ◽  
Ivan Marziano ◽  
Matteo Salvalaglio

In this paper we apply molecular simulation techniques to analyse the dynamics and thermodynamics of nine solvents, i.e. water, 1-butanol, toluene, cyclohexanone, cyclohexane, acetonitrile, trichloromethane, methanol and ethyl acetate, at the interface with the morphologically relevant crystal faces {100}, {002}, {011} and {110} of ibuprofen. <div>The insight obtained from this analysis is used to rationalise the impact of the solvent choice on the growth shape of crystals. <br><div><br></div></div>

2019 ◽  
Author(s):  
Matteo Salvalaglio

In this paper we apply molecular simulation techniques to analyse the dynamics and thermodynamics of nine solvents, i.e. water, 1-butanol, toluene, cyclohexanone, cyclohexane, acetonitrile, trichloromethane, methanol and ethyl acetate, at the interface with the morphologically relevant crystal faces {100}, {002}, {011} and {110} of ibuprofen. <div>The insight obtained from this analysis is used to rationalise the impact of the solvent choice on the growth shape of crystals. <br><div><br></div></div>


2019 ◽  
Author(s):  
Veselina Marinova ◽  
Geoffrey P. F. Wood ◽  
Ivan Marziano ◽  
Matteo Salvalaglio

In this paper we apply molecular simulation techniques to analyse the dynamics and thermodynamics of nine solvents, i.e. water, 1-butanol, toluene, cyclohexanone, cyclohexane, acetonitrile, trichloromethane, methanol and ethyl acetate, at the interface with the morphologically relevant crystal faces {100}, {002}, {011} and {110} of ibuprofen. <div>The insight obtained from this analysis is used to rationalise the impact of the solvent choice on the growth shape of crystals. <br><div><br></div></div>


2011 ◽  
Vol 396-398 ◽  
pp. 1536-1540
Author(s):  
Yan Hua Li ◽  
Lan Wei Zhang ◽  
Wei Jun Wang ◽  
Li Li Zhang ◽  
Xue Han ◽  
...  

The effect of reconstituted milk inoculation with Streptococcus thermophilus TM11 and Streptococcus thermophilus SP 1.1 on soft cheese volatiles was investigated. The impact flavors of 2,3-butanedione, 2,3-pentanedione, ethyl acetate, methyl butyrate, ethyl butyrate, butyl acetate and butyric acid were only detected in the fermented cheeses. Levels of diketones were higher in the cheeses fermented by mixed cultures than single culture, while levels of esters except ethyl acetate and butyl acetate showed an opposite tendency. There was significant difference in the levels of 2-hexenal and 2-nonenal among the cheeses. Other compounds originated from lipid oxidation, Strecker degradation, biosynthesis and forages were not significantly influenced by milk inoculation with Streptococcus thermophilus.


Author(s):  
Florea Nicoleta Valentina ◽  
Manea Marinela Daniela

The analysis of human resources function and its contribution to obtain performance dates back to the 1920s. Now, the HR is an equal partner on the board of the companies, having a strategic role in obtaining performance, thus we try to show that compensating appropriately, the human capital it will be motivated to obtain performance. This paper examines the two different visions of different managers in which the human capital is perceived as a major cost for organization and the others which perceive it as an investment on long run. In this article, we analyse the impact could have the direct costs of human capital on individual and organizational performance using samples of some variables from European level, data between 2005-2016. Data used for the different years were analysed using simulation methods. Findings of this study show consistency with the theory in the filed, bringing a value in motivation and accountability of human capital and performance obtained through human capital.


2020 ◽  
Vol 10 (2) ◽  
pp. 472 ◽  
Author(s):  
Amir Mahdiyar ◽  
Danial Jahed Armaghani ◽  
Mohammadreza Koopialipoor ◽  
Ahmadreza Hedayat ◽  
Arham Abdullah ◽  
...  

Peak particle velocity (PPV) is a critical parameter for the evaluation of the impact of blasting operations on nearby structures and buildings. Accurate estimation of the amount of PPV resulting from a blasting operation and its comparison with the allowable ranges is an integral part of blasting design. In this study, four quarry sites in Malaysia were considered, and the PPV was simulated using gene expression programming (GEP) and Monte Carlo simulation techniques. Data from 149 blasting operations were gathered, and as a result of this study, a PPV predictive model was developed using GEP to be used in the simulation. In order to ensure that all of the combinations of input variables were considered, 10,000 iterations were performed, considering the correlations among the input variables. The simulation results demonstrate that the minimum and maximum PPV amounts were 1.13 mm/s and 34.58 mm/s, respectively. Two types of sensitivity analyses were performed to determine the sensitivity of the PPV results based on the effective variables. In addition, this study proposes a method specific to the four case studies, and presents an approach which could be readily applied to similar applications with different conditions.


2004 ◽  
Vol 108 (1079) ◽  
pp. 15-26 ◽  
Author(s):  
G. R. Whitehouse ◽  
R. E. Brown

In recent years, various strategies for the concurrent operation of fixed-and rotary-wing aircraft have been proposed as a means of increasing airport capacity. Some of these strategies will increase the likelihood of encounters with the wakes of aircraft operating nearby. Several studies now exist where numerical simulations have been used to assess the impact of encounters with the wakes of large transport aircraft on the safety of helicopter operations under such conditions. This paper contrasts the predictions of several commonly-used numerical simulation techniques when each is used to model the dynamics of a helicopter rotor during the same idealised wake encounter. In most previous studies the mutually-induced distortion of the wakes of the rotor and the interacting aircraft has been neglected, yielding the so-called ‘frozen vortex’ assumption. This assumption is shown to be valid only when the helicopter encounters the aircraft wake at high forward speed. At the low forward speeds most relevant to near-airfield operations, however, injudicious use of the frozen vortex assumption may lead to significant errors in predicting the severity of a helicopter’s response to a wake encounter.


Energies ◽  
2020 ◽  
Vol 13 (3) ◽  
pp. 621 ◽  
Author(s):  
Massimiliano Manfren ◽  
Benedetto Nastasi

High efficiency paradigms and rigorous normative standards for new and existing buildings are fundamental components of sustainability and energy transitions strategies today. However, optimistic assumptions and simplifications are often considered in the design phase and, even when detailed simulation tools are used, the validation of simulation results remains an issue. Further, empirical evidences indicate that the gap between predicted and measured performance can be quite large owing to different types of errors made in the building life cycle phases. Consequently, the discrepancy between a priori performance assessment and a posteriori measured performance can hinder the development and diffusion of energy efficiency practices, especially considering the investment risk. The approach proposed in the research is rooted on the integration of parametric simulation techniques, adopted in the design phase, and inverse modelling techniques applied in Measurement and Verification (M&V) practice, i.e., model calibration, in the operation phase. The research focuses on the analysis of these technical aspects for a Passive House case study, showing an efficient and transparent way to link design and operation performance analysis, reducing effort in modelling and monitoring. The approach can be used to detect and highlight the impact of critical assumptions in the design phase as well as to guarantee the robustness of energy performance management in the operational phase, providing parametric performance boundaries to ease monitoring process and identification of insights in a simple, robust and scalable way.


Sign in / Sign up

Export Citation Format

Share Document