Exploring asymmetry induced entropy in tetraalkylammonium–urea DES systems: what can be learned from inelastic neutron scattering?

  1. Home
  2. Research
  3. Publications

abstract

In this work, inelastic neutron scattering (INS) spectroscopy is used to investigate the impact of entropic factors on the behaviour of deep eutectic solvents (DES). Periodic density functional theory calculations (DFT) provide a reliable assignment of the vibrational modes of pure compounds. This assignment guides the analysis of INS spectra of binary mixtures – with particular attention to methyl torsional modes. Deviations from ideality in the mixtures of tetraalkylammonium salts with urea are readily determined through a simplified thermodynamic approach. This study reports and discusses the relationship between the cation's asymmetry, the INS spectra of the eutectic mixture and its deviation from ideality. Contrary to the majority of systems studied so far, the deep eutectic system comprised of [N2,2,2,1]Cl and urea appears to owe its deviation from ideality to entropic rather than enthalpic factors.

authors

Catarina F Araújo, Paulo Ribeiro-Claro, Pedro D Vaz, Svemir Rudić, Rafael AF Serrano, Liliana P Silva, JAP Coutinho, Mariela M Nolasco

our authors

foto Catarina F. Araújo

Catarina F. Araújo

Researcher
foto João Manuel Costa Araújo Pereira Coutinho

João Manuel Costa Araújo Pereira Coutinho

Director
foto Mariela Martins Nolasco

Mariela Martins Nolasco

Assistant Researcher
foto Paulo Ribeiro-Claro

Paulo Ribeiro-Claro

Associate Professor with Aggregation

Groups

G4 - Renewable Materials and Circular Economy
G6 - Virtual Materials and Artificial Intelligence

Projects

CICECO - Aveiro Institute of Materials (UIDB/50011/2020)

CICECO - Aveiro Institute of Materials (UIDP/50011/2020)

Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)

acknowledgements

This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020 & LA/P/0006/2020, financed by national funds through the FCT/MCTES (PIDDAC). FCT is also acknowledged for the PhD grant to CFA (SFRH/BD/129040/2017). The STFC Rutherford Appleton Laboratory is thanked for access to neutron beam facilities (TOSCA/RB1810054, DOI: https://doi.org/10.5286/ISIS.E.RB1810054). CASTEP calculations were made possible due to the computing resources provided by STFC Scientific Computing Department's SCARF cluster.

Share this project:

Related Publications

Publication Details

type
Journal Article
year
2024
journal
Physical Chemistry Chemical Physics
volume
26
publisher
RSC
digital object identifier
10.1039/D3CP04961B
link
https://pubs.rsc.org/en/content/articlehtml/2024/cp/d3cp04961b

Journal Metrics (JCR 2019)

Journal Impact Factor
3.43
Journal Impact Factor (5 yrs)
3.735
category normalized journal percentile
69.267

Citations

Social Interaction

We use cookies for marketing activities and to offer you a better experience. By clicking “Accept Cookies” you agree with our cookie policy. Read about how we use cookies by clicking "Privacy and Cookie Policy".


Privacy and Cookie Policy

Personal data

CICECO-Aveiro Institute of Materials respects your privacy, ensuring confidentiality of personal data you share with the institution through this way, not collecting any personal information about you without your consent, under the terms required by General Data Protection Regulations (RGPD).

The data collected in forms are intended exclusively for processing user requests and will not be used for any other purpose, always safeguarding their confidentiality, under the terms of the protection conferred by the aforementioned regulation.

The collection and processing of data is the responsibility of CICECO and its storage is properly protected, only authorized CICECO employees can access the information within the scope of their functions, always being clear in the respective collection forms the purposes for which they are intended. The remaining issues to be considered in this matter will be handled by the University of Aveiro in accordance with the regime established by the GDPR.

Cookies policy

Cookies are small files with alphanumeric information that are stored on your computer's hard drive by your browser and are intended to improve the user experience and enhance website navigation.

Collection and use of technical information

The cookies used on CICECO are anonymous, and no information about our users that allows their personal identification is stored in them.

The technical information recorded consists of:

  • iP (Internet Protocol) address of the visitor;
  • the type of internet browser used by the website visitor and the respective operating system used;
  • the date and time of the consultation;
  • the pages visited on the site and the documents downloaded
  • The technical information collected is used for statistical purposes only.

Cookies used

Session cookies

These cookies are used to record user preferences, such as the language in which websites are displayed or to maintain authenticated user sessions, and are automatically deleted when the browser is closed.

Persistent cookies

These cookies store information that is needed between sessions. For example, a persistent cookie is set to record that you have been made aware of the cookie policy so that the message regarding this policy is not shown again the next time you visit the website. This cookie remains on the computer until it reaches its expiry date or is deleted by the user.

Data protection

The present privacy policy covers the Information System of the University of Aveiro (SIUA), governed by the General Data Protection Regulations (RGPD) Regulation (EU) No. 2016/679, of April 27th, 2016.

Data Protection Officer

The University of Aveiro has a Data Protection Officer (DPO), who ensures compliance of the processing of personal data with the legislation in force, and is available through the following email address epd@ua.pt.

Close