Validation by Molecular Dynamics of the Major Components of Sugarcane Vinasse, On a Surface of Calcium Carbonate (Calcite)
There is ongoing interest in the alcohol industry to significantly reduce and/or add value to the liquid residue, vinasse, produced after the distillation and rectification of ethanol from sugar cane. Vinasse contains potassium, glycerol, and a protein component that can cause environmental issues i...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-04-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/26/8/2353 |
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| author | Oscar Eduardo Rojas Álvarez María Inés Nicolás Vázquez Jose Oñate-Garzón Carlos A. Arango |
| author_facet | Oscar Eduardo Rojas Álvarez María Inés Nicolás Vázquez Jose Oñate-Garzón Carlos A. Arango |
| author_sort | Oscar Eduardo Rojas Álvarez |
| collection | DOAJ |
| description | There is ongoing interest in the alcohol industry to significantly reduce and/or add value to the liquid residue, vinasse, produced after the distillation and rectification of ethanol from sugar cane. Vinasse contains potassium, glycerol, and a protein component that can cause environmental issues if improperly disposed of. Currently, some industries have optimized their processes to reduce waste, and a significant proportion of vinasse is being considered for use as an additive in other industrial processes. In the manufacture of cement and asphalt, vinasse has been used in the mixtures at low concentrations, albeit with some physical and mechanical problems. This work is the first molecular approximation of the components of the sugar cane vinasse in an industrial context, and it provides atomic details of complex molecular events. In the current study, the major components of sugar cane vinasse, alone or complexed on the surface of calcium carbonate, were modeled and simulated using molecular dynamics. The results showed that the protein component, represented by the mannoprotein Mp1p, has a high affinity for forming hydrogen bonds with potassium and glycerol in the vinasse. Additionally, it provides atomic stability to the calcium carbonate surface, preserving the calcite crystalline structure in the same way potassium ions interact with the carbonate group through ion–dipole interactions to improve the cohesion of the modeled surface. On the contrary, when the glycerol molecule interacts with calcium carbonate using more than two hydrogen bonds, it triggers the breakdown of the crystalline structure of calcite expanding the ionic pair. |
| first_indexed | 2024-03-10T12:13:17Z |
| format | Article |
| id | doaj.art-443f744395624d3da0bce9f6183cd0f8 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T12:13:17Z |
| publishDate | 2021-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-443f744395624d3da0bce9f6183cd0f82023-11-21T16:03:51ZengMDPI AGMolecules1420-30492021-04-01268235310.3390/molecules26082353Validation by Molecular Dynamics of the Major Components of Sugarcane Vinasse, On a Surface of Calcium Carbonate (Calcite)Oscar Eduardo Rojas Álvarez0María Inés Nicolás Vázquez1Jose Oñate-Garzón2Carlos A. Arango3Grupo de Investigación en Química y Biotecnología (QUIBIO), Universidad Santiago de Cali, Calle 5 # 62-00, Cali 760004, ColombiaDoctorado en Ciencia Naturales para el Desarrollo (DOCINADE), Instituto Tecnológico de Costa Rica, Universidad Nacional—Universidad Estatal a Distancia, San José 40101, Costa RicaGrupo de Investigación en Química y Biotecnología (QUIBIO), Universidad Santiago de Cali, Calle 5 # 62-00, Cali 760004, ColombiaDepartamento de Ciencias Químicas, Facultad de Ciencias Naturales, Universidad Icesi, Calle 18 # 122-135, Cali 760031, ColombiaThere is ongoing interest in the alcohol industry to significantly reduce and/or add value to the liquid residue, vinasse, produced after the distillation and rectification of ethanol from sugar cane. Vinasse contains potassium, glycerol, and a protein component that can cause environmental issues if improperly disposed of. Currently, some industries have optimized their processes to reduce waste, and a significant proportion of vinasse is being considered for use as an additive in other industrial processes. In the manufacture of cement and asphalt, vinasse has been used in the mixtures at low concentrations, albeit with some physical and mechanical problems. This work is the first molecular approximation of the components of the sugar cane vinasse in an industrial context, and it provides atomic details of complex molecular events. In the current study, the major components of sugar cane vinasse, alone or complexed on the surface of calcium carbonate, were modeled and simulated using molecular dynamics. The results showed that the protein component, represented by the mannoprotein Mp1p, has a high affinity for forming hydrogen bonds with potassium and glycerol in the vinasse. Additionally, it provides atomic stability to the calcium carbonate surface, preserving the calcite crystalline structure in the same way potassium ions interact with the carbonate group through ion–dipole interactions to improve the cohesion of the modeled surface. On the contrary, when the glycerol molecule interacts with calcium carbonate using more than two hydrogen bonds, it triggers the breakdown of the crystalline structure of calcite expanding the ionic pair.https://www.mdpi.com/1420-3049/26/8/2353vinassemolecular dynamicscalcitecalcium carbonatemannoprotein |
| spellingShingle | Oscar Eduardo Rojas Álvarez María Inés Nicolás Vázquez Jose Oñate-Garzón Carlos A. Arango Validation by Molecular Dynamics of the Major Components of Sugarcane Vinasse, On a Surface of Calcium Carbonate (Calcite) Molecules vinasse molecular dynamics calcite calcium carbonate mannoprotein |
| title | Validation by Molecular Dynamics of the Major Components of Sugarcane Vinasse, On a Surface of Calcium Carbonate (Calcite) |
| title_full | Validation by Molecular Dynamics of the Major Components of Sugarcane Vinasse, On a Surface of Calcium Carbonate (Calcite) |
| title_fullStr | Validation by Molecular Dynamics of the Major Components of Sugarcane Vinasse, On a Surface of Calcium Carbonate (Calcite) |
| title_full_unstemmed | Validation by Molecular Dynamics of the Major Components of Sugarcane Vinasse, On a Surface of Calcium Carbonate (Calcite) |
| title_short | Validation by Molecular Dynamics of the Major Components of Sugarcane Vinasse, On a Surface of Calcium Carbonate (Calcite) |
| title_sort | validation by molecular dynamics of the major components of sugarcane vinasse on a surface of calcium carbonate calcite |
| topic | vinasse molecular dynamics calcite calcium carbonate mannoprotein |
| url | https://www.mdpi.com/1420-3049/26/8/2353 |
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