Abstract
In the present study three soft matter-hard matter systems consisting of different nanomaterials and organic molecules were studied using the steered molecular dynamics approach in order to reveal regularities in the formation of organic-inorganic hybrids and the stability of multimolecular complexes, as well as to analyze the energy aspects of adhesion between bio-molecules and layered ceramics. The combined process free energy estimation (COPFEE) procedure was used for quantitative and qualitative assessment of the considered heterogeneous systems. Interaction of anionic and cationic amino acids with the surface of a [Mg4Al2(OH)122+ 2Cl-] layered double hydroxide (LDH) nanosheet was considered. In both cases, strong adhesion was observed despite the opposite signs of electric charge. The free energy of the aspartic amino acid anion, which has two deprotonated carboxylic groups, was determined to be-45 kJ/mol for adsorption on the LDH surface. For the cationic arginine, with only one carboxylic group and a positive net charge, the energy of adsorption was-26 kJ/mol, which is twice higher than that of chloride anion adsorption on the same cationic nanosheet. This fact clearly demonstrates the capability of “soft matter” species to adjust themselves and fit into the surface, minimizing energy of the system. The adsorption of protonated histamine, having no carboxylic groups, on a boehmite nanosheet is also energetically favorable, but the depth of free energy well is quite small at 3.6 kJ/mol. In the adsorbed state the protonated amino-group of histamine plays the role of proton donor, while the hydroxyl oxygens of the layered hydroxide have the role of proton acceptor, which is unusual. The obtained results represent a small step towards further understanding of the adhesion effects within the hard matter-soft matter contact zone.
| Original language | English |
|---|---|
| Pages (from-to) | 269-280 |
| Number of pages | 12 |
| Journal | Facta Universitatis, Series: Mechanical Engineering |
| Volume | 14 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 2016 |
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Keywords
- Adhesion
- Interface
- Layered hydroxide
- Soft matter
- Steered molecular dynamics
ASJC Scopus subject areas
- Civil and Structural Engineering
- Mechanics of Materials
- Mechanical Engineering
- Polymers and Plastics
- Industrial and Manufacturing Engineering
Cite this
Adhesion effects within the hard matter-soft matter interface : Molecular dynamics. / Tsukanov, Alexey; Psakhie, Sergey.
In: Facta Universitatis, Series: Mechanical Engineering, Vol. 14, No. 3, 2016, p. 269-280.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Adhesion effects within the hard matter-soft matter interface
T2 - Molecular dynamics
AU - Tsukanov, Alexey
AU - Psakhie, Sergey
PY - 2016
Y1 - 2016
N2 - In the present study three soft matter-hard matter systems consisting of different nanomaterials and organic molecules were studied using the steered molecular dynamics approach in order to reveal regularities in the formation of organic-inorganic hybrids and the stability of multimolecular complexes, as well as to analyze the energy aspects of adhesion between bio-molecules and layered ceramics. The combined process free energy estimation (COPFEE) procedure was used for quantitative and qualitative assessment of the considered heterogeneous systems. Interaction of anionic and cationic amino acids with the surface of a [Mg4Al2(OH)122+ 2Cl-] layered double hydroxide (LDH) nanosheet was considered. In both cases, strong adhesion was observed despite the opposite signs of electric charge. The free energy of the aspartic amino acid anion, which has two deprotonated carboxylic groups, was determined to be-45 kJ/mol for adsorption on the LDH surface. For the cationic arginine, with only one carboxylic group and a positive net charge, the energy of adsorption was-26 kJ/mol, which is twice higher than that of chloride anion adsorption on the same cationic nanosheet. This fact clearly demonstrates the capability of “soft matter” species to adjust themselves and fit into the surface, minimizing energy of the system. The adsorption of protonated histamine, having no carboxylic groups, on a boehmite nanosheet is also energetically favorable, but the depth of free energy well is quite small at 3.6 kJ/mol. In the adsorbed state the protonated amino-group of histamine plays the role of proton donor, while the hydroxyl oxygens of the layered hydroxide have the role of proton acceptor, which is unusual. The obtained results represent a small step towards further understanding of the adhesion effects within the hard matter-soft matter contact zone.
AB - In the present study three soft matter-hard matter systems consisting of different nanomaterials and organic molecules were studied using the steered molecular dynamics approach in order to reveal regularities in the formation of organic-inorganic hybrids and the stability of multimolecular complexes, as well as to analyze the energy aspects of adhesion between bio-molecules and layered ceramics. The combined process free energy estimation (COPFEE) procedure was used for quantitative and qualitative assessment of the considered heterogeneous systems. Interaction of anionic and cationic amino acids with the surface of a [Mg4Al2(OH)122+ 2Cl-] layered double hydroxide (LDH) nanosheet was considered. In both cases, strong adhesion was observed despite the opposite signs of electric charge. The free energy of the aspartic amino acid anion, which has two deprotonated carboxylic groups, was determined to be-45 kJ/mol for adsorption on the LDH surface. For the cationic arginine, with only one carboxylic group and a positive net charge, the energy of adsorption was-26 kJ/mol, which is twice higher than that of chloride anion adsorption on the same cationic nanosheet. This fact clearly demonstrates the capability of “soft matter” species to adjust themselves and fit into the surface, minimizing energy of the system. The adsorption of protonated histamine, having no carboxylic groups, on a boehmite nanosheet is also energetically favorable, but the depth of free energy well is quite small at 3.6 kJ/mol. In the adsorbed state the protonated amino-group of histamine plays the role of proton donor, while the hydroxyl oxygens of the layered hydroxide have the role of proton acceptor, which is unusual. The obtained results represent a small step towards further understanding of the adhesion effects within the hard matter-soft matter contact zone.
KW - Adhesion
KW - Interface
KW - Layered hydroxide
KW - Soft matter
KW - Steered molecular dynamics
UR - http://www.scopus.com/inward/record.url?scp=85005952229&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85005952229&partnerID=8YFLogxK
U2 - 10.22190/FUME1603269T
DO - 10.22190/FUME1603269T
M3 - Article
AN - SCOPUS:85005952229
VL - 14
SP - 269
EP - 280
JO - Facta Universitatis, Series: Mechanical Engineering
JF - Facta Universitatis, Series: Mechanical Engineering
SN - 0354-2025
IS - 3
ER -