2018 |
Munoz-Gacitua, D; Garrido, C; Ruiz-Fernandez, A; Ahumada, H; Campos-Vallette, M; Araya-Maturana, R; Weiss-Lopez, B Molecular Dynamics Characterization of Silver Colloidal Interfaces for Sers Applications. Gallic Acid Test Artículo de revista Journal of Raman Spectroscopy, 49 (2), pp. 256-261, 2018, ISSN: 0377-0486. Resumen | Enlaces | BibTeX | Etiquetas: colloid, crystal dynamics, gallic molecular nanoparticles, pair potentials, sampling, sers, silver spectroscopy, umbrella @article{RN407, title = {Molecular Dynamics Characterization of Silver Colloidal Interfaces for Sers Applications. Gallic Acid Test}, author = { D. Munoz-Gacitua and C. Garrido and A. Ruiz-Fernandez and H. Ahumada and M. Campos-Vallette and R. Araya-Maturana and B. Weiss-Lopez}, url = {/brokenurl#<Go to ISI>://WOS:000425020500007}, doi = {10.1002/jrs.5274}, issn = {0377-0486}, year = {2018}, date = {2018-01-01}, journal = {Journal of Raman Spectroscopy}, volume = {49}, number = {2}, pages = {256-261}, abstract = {One of the most useful applications of silver colloidal solutions is in surface-enhanced Raman spectroscopy (SERS), because the amplification factor of about 10(6) allows the vibrational study and detection of highly diluted species in aqueous environment, and more recently in early diagnosis of cancer and imaging. A useful colloid for SERS is that reported by Leopold and Lendl (Colloid1). However, SERS response from anions or rich electron density molecules has been difficult to obtain in this colloid. Recently, a minor modification of the surface charge density (Colloid 2) allowed to observe reproducible SERS spectrum from gallate anion (GA(-)). In this work, the structure of both solid and solution interfaces were characterized using molecular dynamics. Experimental values of -potentials were reproduced by simulations, and the chemical potential of GA(-) approaching both interfaces was calculated using umbrella sampling and the weighted histograms analisys methodology (WHAM). The calculated barrier to approach the interface of Colloid 1 is 2.8kJmol(-1) greater than in Colloid 2, and the stability of GA(-) with Colloid 2 at the minimum is 3.5kJmol(-1) more stable than with Colloid 1. Finally, the calculated average orientation of GA(-) adsorbed onto the colloidal surface is in excellent agreement with the experimental SERS observations.}, keywords = {colloid, crystal dynamics, gallic molecular nanoparticles, pair potentials, sampling, sers, silver spectroscopy, umbrella}, pubstate = {published}, tppubtype = {article} } One of the most useful applications of silver colloidal solutions is in surface-enhanced Raman spectroscopy (SERS), because the amplification factor of about 10(6) allows the vibrational study and detection of highly diluted species in aqueous environment, and more recently in early diagnosis of cancer and imaging. A useful colloid for SERS is that reported by Leopold and Lendl (Colloid1). However, SERS response from anions or rich electron density molecules has been difficult to obtain in this colloid. Recently, a minor modification of the surface charge density (Colloid 2) allowed to observe reproducible SERS spectrum from gallate anion (GA(-)). In this work, the structure of both solid and solution interfaces were characterized using molecular dynamics. Experimental values of -potentials were reproduced by simulations, and the chemical potential of GA(-) approaching both interfaces was calculated using umbrella sampling and the weighted histograms analisys methodology (WHAM). The calculated barrier to approach the interface of Colloid 1 is 2.8kJmol(-1) greater than in Colloid 2, and the stability of GA(-) with Colloid 2 at the minimum is 3.5kJmol(-1) more stable than with Colloid 1. Finally, the calculated average orientation of GA(-) adsorbed onto the colloidal surface is in excellent agreement with the experimental SERS observations. |
2016 |
Garrido, C; Weiss-Lopez, B; Campos-Vallette, M Surface-Enhanced Raman Scattering Activity of Negatively Charged Bio-Analytes from a Modified Silver Colloid Artículo de revista Spectroscopy Letters, 49 (1), pp. 11-18, 2016, ISSN: 0038-7010. Resumen | Enlaces | BibTeX | Etiquetas: bio-analytes, charged colloidal fluorescein, nanoparticles, negatively peptides, raman reduction scattering, sers, silver spectroscopy, surface, surface-enhanced @article{RN323, title = {Surface-Enhanced Raman Scattering Activity of Negatively Charged Bio-Analytes from a Modified Silver Colloid}, author = { C. Garrido and B. Weiss-Lopez and M. Campos-Vallette}, url = {/brokenurl#<Go to ISI>://WOS:000364784800003}, doi = {10.1080/00387010.2015.1046606}, issn = {0038-7010}, year = {2016}, date = {2016-01-01}, journal = {Spectroscopy Letters}, volume = {49}, number = {1}, pages = {11-18}, abstract = {A modification to the traditional synthesis of reduced silver metal nanoparticles with hydroxylamine hydrochloride is proposed. The new colloid, obtained by decreasing the concentration of hydroxide and chloride ions, is stable in a large pH range. The low negative surface charge density of the nanoparticles allowed to obtain surface-enhanced Raman scattering (SERS) spectral activity of bio-analytes containing negatively charged groups in aqueous solution. The new colloidal system, characterized by electronic spectroscopy, atomic force microscopy, and zeta potential measurements, was used in the SERS study of the bio-analytes aspartic acid, four oligopeptides, one polypeptide and a probe, the organic dye fluorescein.}, keywords = {bio-analytes, charged colloidal fluorescein, nanoparticles, negatively peptides, raman reduction scattering, sers, silver spectroscopy, surface, surface-enhanced}, pubstate = {published}, tppubtype = {article} } A modification to the traditional synthesis of reduced silver metal nanoparticles with hydroxylamine hydrochloride is proposed. The new colloid, obtained by decreasing the concentration of hydroxide and chloride ions, is stable in a large pH range. The low negative surface charge density of the nanoparticles allowed to obtain surface-enhanced Raman scattering (SERS) spectral activity of bio-analytes containing negatively charged groups in aqueous solution. The new colloidal system, characterized by electronic spectroscopy, atomic force microscopy, and zeta potential measurements, was used in the SERS study of the bio-analytes aspartic acid, four oligopeptides, one polypeptide and a probe, the organic dye fluorescein. |
2018 |
Molecular Dynamics Characterization of Silver Colloidal Interfaces for Sers Applications. Gallic Acid Test Artículo de revista Journal of Raman Spectroscopy, 49 (2), pp. 256-261, 2018, ISSN: 0377-0486. |
2016 |
Surface-Enhanced Raman Scattering Activity of Negatively Charged Bio-Analytes from a Modified Silver Colloid Artículo de revista Spectroscopy Letters, 49 (1), pp. 11-18, 2016, ISSN: 0038-7010. |