Direct calculation of the X-ray structure factor of ionic liquids

2016 ◽  
Vol 18 (16) ◽  
pp. 11000-11007 ◽  
Author(s):  
Hongjun Liu ◽  
Stephen J. Paddison

A conceptually simple and computationally efficient direct method to calculate the total X-ray structure factor of ionic liquids from molecular simulations is advocated to be complementary to the popular Fourier transform (FT) method.

2013 ◽  
Vol 652-654 ◽  
pp. 1539-1542
Author(s):  
Hou Jie Zhao ◽  
Chun Yan Wei ◽  
Yong Zhu Cui ◽  
Li Hua Lv ◽  
Xiao Wang

In this paper, regeneration of reed leaf fibers that have been degummed pretreatment in high temperature and pressure dissolved in 1-butyl-3-methylimidazolium chloride ionic liquids was studied. The samples containing 5% or 10%(wt/wt)reed leaf fibers in the ionic liquids, at 90°C for 7h.The dissolution process was viewed by polarizing microscope. Fourier-transform infrared spectroscopy(FT-IR) and X-ray diffraction were used to visualize the crystalline of reed leaf fiber transformed completely from cellulose I to cellulose Ⅱ after regenerated directly from 1-butyl-3-methylimidazolium chloride solution.


2012 ◽  
Vol 32 (2) ◽  
Author(s):  
Malgorzata M. Jaworska ◽  
Tomasz Kozlecki ◽  
Andrzej Gorak

Abstract Chitin is one of the most abundant biopolymers, but due to its high crystallinity, it is completely insoluble in most organic and inorganic solvents. Chitin is soluble only in solvents that can destroy intersheet and intrasheet H-bonds, and many of these solvents are toxic, corrosive, nondegradable, or mutagenic. Because of these drawbacks, there is a search for more environmentally friendly solvents for chitin. It has been shown that ionic liquids (ILs) can dissolve chitin at elevated temperatures (80°–110°C) or with application of microwave irradiation. The highest solubility of chitin in an IL was about 20% (1-ethyl-3-methylimidazolium acetate), whereas chitin was shown to be insoluble in 1-allyl-3-methylimidazolium chloride and 1-butyl-3-methylimidazolium formate. Dissolved chitin can be regenerated by mixing with water or methanol, where the polymer precipitates from the solution. X-ray diffraction patterns of native polymer and precipitates have been compared and only small changes in crystallinity have been observed. In addition, Fourier transform infrared spectra remained similar for both forms of chitin, native and regenerated. Presented data hold great promise for the improvement of the chemistry of chitin and open new routes for chemical and enzymatic modifications of this polymer.


1988 ◽  
Vol 3 (1) ◽  
pp. 7-11 ◽  
Author(s):  
E. Vila ◽  
A. Ruiz-Amil

AbstractA computer program for analysing two-component interstratified structures by two different Fourier transform methods is described. The first method consists of the calculation of the X-ray diffraction intensity function, and in the second one (direct method) the distribution function of interlayer distances is calculated. The programs have been written in compiled GWBASIC for an Olivetti M-24 microcomputer (MS-DOS operating system), and they may also be run on any IBM compatible personal computer. As an example, this program is applied for the analysis of a chlorite-smectite interstratified mineral.


2019 ◽  
Vol 21 (21) ◽  
pp. 11464-11475 ◽  
Author(s):  
Fabio Ramondo ◽  
Lorenzo Gontrani ◽  
Marco Campetella

A combination of X-ray diffraction with molecular simulations is used to describe complex ionic liquids, and the pros and cons of different ε and polarisable force fields are discussed.


Arena Tekstil ◽  
2013 ◽  
Vol 28 (1) ◽  
Author(s):  
Maya Komalasari ◽  
Bambang Sunendar

Partikel nano TiO2 berbasis air dengan pH basa telah berhasil disintesis dengan menggunakan metode sol-gel dan diimobilisasi pada kain kapas dengan menggunakan kitosan sebagai zat pengikat silang. Sintesis dilakukan  dengan prekursor TiCl4 pada konsentrasi 0,3 M, 0,5 M dan 1 M, dan menggunakan templat kanji dengan proses kalsinasi pada suhu 500˚C selama 2 jam. Partikel nano TiO2 diaplikasikan ke kain kapas dengan metoda pad-dry-cure dan menggunakan kitosan sebagai crosslinking agent. Berdasarkan hasil Scanning Electron Microscope (SEM),diketahui bahwa morfologi partikel TiO2 berbentuk spherical dengan ukuran nano (kurang dari 100 nm). Karakterisasi X-Ray Diffraction (XRD) menunjukkan adanya tiga tipe struktur kristal utama, yaitu (100), (101) dan (102) dengan fasa kristal yang terbentuk adalah anatase dan rutile. Pada karakterisasi menggunakan SEM terhadap serbuk dari TiO2 yang telah diaplikasikan ke permukaan kain kapas, terlihat adanya imobilisasi partikel nano TiO2 melalui ikatan hidrogen silang dengan kitosan pada kain kapas. Hasil analisa tersebut kemudian dikonfirmasi dengan FTIR (Fourier Transform Infra Red) yang hasilnya memperlihatkan puncak serapan pada bilangan gelombang 3495 cm-1, 2546 cm-1, dan 511 cm-1,  yang masing-masing diasumsikan sebagai adanya vibrasi gugus fungsi O-H, N-H dan Ti-O-Ti. Hasil SEM menunjukkan pula bahwa kristal nano yang terbentuk diantaranya adalah fasa rutile , yang berdasarkan literatur terbukti dapatberfungsi sebagai anti UV.


2016 ◽  
Vol 5 (1) ◽  
pp. 6
Author(s):  
Budi Setiawan ◽  
Erizal Zaini ◽  
Salman Umar

Sebuah penelitian tentang sistem dispersi padat dari asiklovir dengan poloxamer 188 telah dilakukan formulasi dengan pencampuran secara fisika dengan rasio 1 : 1, 1 : 3, 1 : 5 dan dispersi padat 1 : 1, 1 : 3, 1 : 5 dan penggilingan 1:1 sebagai pembanding. Dispersi padat dibuat menggunakan metode pencairan (fusi), yang digabung dengan poloxamer 188 pada hotplate kemudian asiklovir dimasukkan ke dalam hasil poloxamer 188 lalu di kocok hingga membentuk masa homogen. Semua formula yang terbentuk termasuk asiklovir poloxamer 188 murni dianalisis karakterisasinya dengan Differential Thermal Analysis (DTA), X-ray Diffraction, Scanning Electron Microscopy (SEM), dan Fourier Transform Infrared (FTIR), kemudian pengambilan dilakukan  (penentuan kadar) mengunakan spektrofotometer UV pada panjang gelombang 257,08 nm dan uji laju disolusi dengan aquadest bebas CO2 menggunakan metode dayung. Hasil pengambilan  (penentuan kadar) menunjukkan bahwa semua formula memenuhi persyaratan farmakope Amerika edisi 30 dan farmakope Indonesia edisi 4 yaitu 95-110%. Sedangkan hasil uji laju disolusi untuk campuran fisik 1: 1, dan dispersi padat 1: 1, dan penggilingan 1: 1 menunjukkan peningkatan yang nyata dibandingkan asiklovir murni. Hal ini juga dapat dilihat dari hasil perhitungan statistik  menggunakan analisis varian satu arah  SPSS 17.


2019 ◽  
Vol 70 (8) ◽  
pp. 2747-2752
Author(s):  
Constantin Marutoiu ◽  
Ioan Bratu ◽  
Mircea Gelu Buta ◽  
Olivia Florena Nemes ◽  
Sergiu Petru Timbus(Monk Siluan) ◽  
...  

A two-sided wooden icon from a monastery in Transylvania was submitted for multidisciplinary investigations involving X-Ray Fluorescence, Radiographic Photographyand Fourier Transform Infrared Spectroscopy. The most important part of the icon is St. Nicholas wooden icon, painted over forty years ago. The spectroscopic methods used revealed the painting materials composition, the status of the wooden stage, and the presence of resins as varnish (Fourier Transform Infrared Spectroscopy). On one side, the St Nicholasicon was painted over an old icon, St. Arch. Michael, which was evidenced by X-Ray Photography. The obtained data can serve for the preservation and the restoration of these wooden icons.


2021 ◽  
Vol 23 (15) ◽  
pp. 9061-9064
Author(s):  
Ralph A. Wheeler ◽  
Emily E. Dalbey

Fitting X-ray structure factor lineshapes from experiment or simulation quantifies the nanoscale range of charge alternation in the title compound.


Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3588
Author(s):  
Jiayi Chen ◽  
Yansong Liu ◽  
Jiayue Zhang ◽  
Yuanlin Ren ◽  
Xiaohui Liu

Lyocell fabrics are widely applied in textiles, however, its high flammability increases the risk of fire. Therefore, to resolve the issue, a novel biomass-based flame retardant with phosphorus and nitrogen elements was designed and synthesized by the reaction of arginine with phosphoric acid and urea. It was then grafted onto the lyocell fabric by a dip-dry-cure technique to prepare durable flame-retardant lyocell fabric (FR-lyocell). X-ray photoelectron spectroscopy (XPS) and Fourier-transform infrared spectroscopy (FTIR) analysis demonstrated that the flame retardant was successfully introduced into the lyocell sample. Thermogravimetric (TG) and Raman analyses confirmed that the modified lyocell fabric featured excellent thermal stability and significantly increased char residue. Vertical combustion results indicated that FR-lyocell before and after washing formed a complete and dense char layer. Thermogravimetric Fourier-transform infrared (TG-FTIR) analysis suggested that incombustible substances (such as H2O and CO2) were produced and played a significant fire retarding role in the gas phase. The cone calorimeter test corroborated that the peak of heat release rate (PHRR) and total heat release (THR) declined by 89.4% and 56.4%, respectively. These results indicated that the flame retardancy of the lyocell fabric was observably ameliorated.


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