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Understanding the t...
Understanding the thermal decomposition mechanism of a halogen-free chelated orthoborate-based ionic liquid : a combined computational and experimental study
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- Golets, M. (author)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
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- Shimpi, Manishkumar (author)
- Luleå tekniska universitet,Kemiteknik
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- Wang, Yonglei (author)
- KTH,Maskinkonstruktion (Avd.),Applied Physical Chemistry, Department of Chemistry, KTH Royal Institute of Technology
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- Antzutkin, Oleg (author)
- Luleå tekniska universitet,Kemiteknik
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- Glavatskih, Sergei (author)
- System and Component Design, KTH, Royal Institute of Technology , Machine Design, KTH Royal Institute of Technology, SE-10044 Stockholm, Sweden, Department of Physics, Warwick University, Coventry
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- Laaksonen, Aatto (author)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK),Stellenbosch University, South Africa
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(creator_code:org_t)
- 2016
- 2016
- English.
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In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry. - 1463-9076 .- 1463-9084. ; 18, s. 22458-22466
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Abstract
Subject headings
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- In the last few decades, ionic liquids (ILs) have gained significant attention as lubricants and lubricant additives due to their polar nature, low vapour pressure and tunable physicochemical properties. In this work, quantum chemistry calculations and atomistic Molecular Dynamics (MD) simulations were employed to predict thermal degradation mechanisms of a potential lubricating agent - the tributyloctylphosphonium bis(oxalato)borate ([P4,4,4,8][BOB]) IL. It was found that the onset of decomposition of the studied IL coincides with a cleavage of the B-O bonds in the [BOB](-) anion. Consequently, a series of chemical reactions of the [P4,4,4,8](+) cation with the [BOB](-) anion was triggered yielding alkylboranes, alkenes, trialkylphosphines, CO and CO2. Another ionic system, consisting of [P4,4,4,8][Cl], was also tested for a comparison. Thermogravimetric measurements have shown a higher thermal stability of [P4,4,4,8][BOB] compared to that of [P4,4,4,8][Cl] at least at the initial stage of decomposition, in accord with the presented calculations. Quantum chemical frequency calculations also agreed with the experimental Fourier Transform Infrared (FTIR) spectroscopy results.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Maskinteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Mechanical Engineering (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- Chemistry of Interfaces
- Gränsytors kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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