Examinando por Autor "GONZALO RENATO ANDRÉS QUEZADA ESCALONA"
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- PublicaciónA MOLECULAR DYNAMICS SIMULATION OF POLYMERS' INTERACTIONS WITH KAOLINITE (010) SURFACES IN SALINE SOLUTIONS(Polymers, 2022)
;GONZALO RENATO ANDRÉS QUEZADA ESCALONAJORGE HERNÁN SAAVEDRA MOLINATHE SEARCH FOR POLYMERS THAT MEET THE DEMANDS OF THE WATER RECOVERY PROCESS IN MINING IS A CONTINGENT CHALLENGE. BOTH THE PRESENCE OF CLAYS AND SALINE WATERS CAN IMPAIR WATER RECOVERY FROM TAILINGS WHEN CONVENTIONAL FLOCCULANTS ARE USED. IN THIS WORK, THE ADSORPTION OF POLYACRYLAMIDE (PAM), HYDROLYZED POLYACRYLAMIDE (HPAM), POLY(2-ACRYLAMIDO-2-METHYL-1-PROPANE SULFONIC ACID) (PAMPS), POLYACRYLIC ACID (PAA), POLYETHYLENE OXIDE (PEO), AND GUAR GUM (GUAR) ON A KAOLINITE SURFACE (010) WAS INVESTIGATED USING CLASSICAL MOLECULAR DYNAMICS. THE RESULTS SHOW THAT THE PRESENCE OF SODIUM CHLORIDE MODIFIES THE AFFINITIES OF THE POLYMERS WITH KAOLINITE (010). AT LOW SALT CONCEN-TRATIONS, THE PAM AND GUAR POLYMERS GENERALLY SHOW HIGHER ADSORPTION DUE TO THE FORMATION OF HYDROGEN BRIDGES. HOWEVER, THE HIGHEST ADSORPTIONS OCCUR IN SALT SOLUTIONS IN THE PRESENCE OF HPAM BY CATIONIC BRIDGING WITH SODIUM IONS AS A MEDIATOR. THIS HIGH AFFINITY OF HPAM IS NOT EFFICIENT FOR FLOCCULATION BECAUSE IT RE-DISPERSES THE PARTICLES, BUT IT IS PROMISING FOR THE DESIGN OF NEW ADDITIVES PRODUCED BY GRAFTING HPAM GROUPS ONTO ADVANCED POLYMERS. - PublicaciónALKALI HALIDE AND MIBC INTERACTION AT TYPICAL FLOTATION INTERFACES IN SALINE WATER AS DETERMINED BY MOLECULAR DYNAMICS SIMULATIONS(Minerals, 2023)
;OMAR BLAS ALVARADO CARRIPAN ;GONZALO RENATO ANDRÉS QUEZADA ESCALONA ;JORGE HERNÁN SAAVEDRA MOLINAROBERTO EDUARDO ROZAS CÁRDENASTHE MOLECULAR STRUCTURE OF THE LIQUID?VAPOR INTERFACES OF AQUEOUS SOLUTIONS OF ALKALI METAL HALIDES AND METHYL ISOBUTYL CARBINOL (MIBC, (CH3)2CHCH2COCH3) IS DETERMINED BY USING MOLECULAR DYNAMICS SIMULATIONS WITH POLARIZABLE FORCE FIELDS FOR THE FIRST TIME. THE SALTS ARE CHLORIDES, AND IODIDES, SOME OF WHICH ARE FOUND IN RAW AND PARTIALLY DESALINATED SEAWATER INCREASINGLY USED IN FLOTATION OPERATIONS IN REGIONS AFFECTED BY SEVERE AND PROLONGED DROUGHT. THE DENSITY PROFILES AT THE INTERFACES SHOW THAT ALL IONS PREFER THE INTERFACE; HOWEVER, WITH MIBC, NON-POLARIZABLE IONS, GENERALLY SMALL ONES, ARE INCREASINGLY PUSHED INTO THE LIQUID BULK. A FEW IONS OF COMPARATIVELY LESS IONIC NACL THAN KCL AND CSCL, PERSIST AT THE INTERFACE, CONSISTENT WITH SPECTROSCOPY OBSERVATIONS. ON THE OTHER HAND, STRONGLY POLARIZABLE IONS SUCH AS I? ALWAYS SHARE THE INTERFACE WITH MIBC. IN THE PRESENCE OF CHLORIDES, THE FROTHER CHAINS AT THE INTERFACE STRETCH SLIGHTLY MORE TOWARD VAPOR THAN IN FRESHWATER; HOWEVER, IN THE PRESENCE OF IODIDES, THE CHAINS STRETCH SO MUCH THAT THEY BECOME ORTHOGONAL TO THE INTERFACE, GIVING RISE TO A WELL-PACKED MONOLAYER, WHICH IS THE MOST EFFECTIVE CONFIGURATION. THE DOMINANT WATER CONFIGURATIONS AT THE INTERFACE ARE DOUBLE DONOR AND SINGLE DONOR, WITH HYDROGEN ATOMS POINTING TOWARD THE LIQUID, CONSISTENT WITH STUDIES WITH SUM-FREQUENCY GENERATION EXPERIMENTS AND EXTENSIVE AB INITIO SIMULATIONS. THIS PICTURE CHANGES RADICALLY IN THE PRESENCE OF MIBC AND SALTS. DEPENDING ON THE HALIDE AND MIBC CONCENTRATION, THE DIFFERENT MOLECULAR CONFIGURATIONS AT THE INTERFACE LEAD TO VERY DIFFERENT SURFACE TENSIONS. THE STRUCTURE AND PROPERTIES OF THESE NEW SALT-RICH INTERFACES AND THEIR IMPACT ON THE LOCATION AND ARRANGEMENT OF FROTHER MOLECULES SHOULD SERVE THE FLOTATION PRACTITIONER, ESPECIALLY IN THE SEARCH FOR THE BEST FROTHER AND DOSING IN POOR-QUALITY WATER - PublicaciónCLAY TAILINGS FLOCCULATED IN SEAWATER AND INDUSTRIAL WATER: ANALYSIS OF AGGREGATES, SEDIMENTATION, AND SUPERNATANT QUALITY(Polymers, 2024)GONZALO RENATO ANDRÉS QUEZADA ESCALONAHIGH-MOLECULAR-WEIGHT ANIONIC POLYACRYLAMIDE WAS USED TO ANALYZE THE EFFECT OF KAOLIN ON THE STRUCTURE OF PARTICLE AGGREGATES FORMED IN FRESHWATER AND SEAWATER. BATCH FLOCCULATION EXPERIMENTS WERE PERFORMED TO DETERMINE THE SIZE OF THE FLOCCULATED AGGREGATES OVER TIME BY USING FOCUSED BEAM REFLECTANCE MEASUREMENTS. SEDIMENTATION TESTS WERE PERFORMED TO ANALYZE THE SETTLING RATE OF THE SOLID?LIQUID INTERFACE AND THE TURBIDITY OF THE SUPERNATANT. SUBSEQUENTLY, A MODEL THAT RELATES THE HINDERED SETTLING RATE TO THE AGGREGATE SIZE WAS USED TO DETERMINE THE MASS FRACTAL DIMENSION (??). FLOCCULATION KINETICS REVEALED THAT GREATER AMOUNTS OF KAOLIN GENERATED LARGER AGGREGATES BECAUSE OF ITS LAMELLAR MORPHOLOGY. THE MAXIMUM SIZE WAS BETWEEN 10 AND 20 S OF FLOCCULATION UNDER ALL CONDITIONS. HOWEVER, THE PRESENCE OF KAOLIN REDUCED THE SETTLING RATE. THE FRACTAL DIMENSION DECREASED WITH THE INCREASE IN THE KAOLIN CONTENT, RESULTING IN THE FORMATION OF IRREGULAR AND POROUS AGGREGATES. BY CONTRAST, FACTORS SUCH AS THE FLOCCULATION TIME, WATER QUALITY, AND QUARTZ SIZE HAD LIMITED INFLUENCES ON THE FRACTAL DIMENSION. SEAWATER PRODUCED A CLEARER SUPERNATANT BECAUSE OF ITS HIGHER IONIC STRENGTH AND PRECOAGULATION OF PARTICLES. NOTABLY, THE HARMFUL EFFECT OF CLAYS IN SEAWATER WAS REDUCED.
- PublicaciónEFFECT OF ALIPHATIC ALCOHOL-BASED AND POLYGLYCOL POLYMER-BASED FOAMING AGENTS ON THE WATER-LIQUID-VAPOR INTERFACE BY MEANS OF MOLECULAR DYNAMICS(JOURNAL OF MOLECULAR LIQUIDS, 2024)
;GONZALO RENATO ANDRÉS QUEZADA ESCALONAJORGE HERNÁN SAAVEDRA MOLINATHE EFFECT OF FOAMING AGENTS, OR FROTHERS, ON THE WATER-LIQUID-VAPOR INTERFACE IS STUDIED THROUGH MOLECULAR DYNAMICS AT DIFFERENT FROTHER CONCENTRATIONS. THE FROTHERS ARE ALIPHATIC ALCOHOL-BASED, SUCH AS HEXANOL, METHYL ISOBUTYL CARBINOL (MIBC), AND OCTANOL, AND POLYGLYCOL POLYMER-BASED, SUCH AS DF-200 AND DF-250. THE AIM IS TO DELVE INTO THE STABILITY THEY CONFER TO THE INTERFACES THEY PARTICIPATE IN AND ELUCIDATE SOME OF THE DIFFERENCES BETWEEN THESE TWO TYPES OF WIDELY USED FROTHERS. THE RESULTS INDICATE THAT FROTHERS AT THE INTERFACE TEND TO BE LOCATED OUTSIDE THE LIQUID PHASE TOWARDS THE HIGH-DENSITY VAPOR PHASE AND THAT THIS BEHAVIOR IS MORE PRONOUNCED IN POLYGLYCOL-BASED FROTHERS. THE STRUCTURE OF WATER IS MOST AFFECTED BY POLYGLYCOL-TYPE FROTHERS WHOSE POLAR GROUPS INDUCE THE WATER TO ADOPT ORIENTATIONS THAT MAXIMIZE HYDROGEN BONDING. THIS EFFECT INCREASES WITH CONCENTRATION. UNLIKE ALCOHOLS, WHICH PRODUCE THIN AND DRY INTERFACES WITH STABILITY DETERMINED BY THE REPULSION OF THEIR POLAR HEADS, POLYGLYCOL-BASED FROTHERS PRODUCE THICKER INTERFACES WITH STRUCTURED-WATER WHOSE STABILITY IS DETERMINED BY AN EXTENDED NETWORK OF HYDROGEN BONDS THAT PRODUCES WATER LAMELLAE AND PLATEAU BORDERS BETWEEN BUBBLES, PREVENTING COALESCENCE. THE RESULTS SUGGEST THAT HYDROGEN BONDING IN POLYGLYCOLS PREVAILS OVER THE OTHER EXISTING MOLECULAR FORCES IN STABILIZING THE FROTH ZONE. - PublicaciónEXPERIMENTAL AND SIMULATION STUDIES ON HEMATITE INTERACTION WITH NA-METASILICATE PENTAHYDRATE(MOLECULES, 2023)GONZALO RENATO ANDRÉS QUEZADA ESCALONAIRON ORE IS A FUNDAMENTAL PILLAR IN CONSTRUCTION GLOBALLY, HOWEVER, ITS PROCESS IS HIGHLY POLLUTING AND DEPOSITS ARE BECOMING LESS CONCENTRATED, MAKING REUSING OR REPROCESSING ITS SOURCES A SUSTAINABLE SOLUTION TO THE CURRENT INDUSTRY. A RHEOLOGICAL ANALYSIS WAS PERFORMED TO UNDERSTAND THE EFFECT OF SODIUM METASILICATE ON THE FLOW CURVES OF CONCENTRATED PULPS. THE STUDY WAS CARRIED OUT IN AN ANTON PAAR MCR 102 RHEOMETER, SHOWING THAT, IN A WIDE RANGE OF DOSAGES, THE REAGENT CAN REDUCE THE YIELD STRESS OF THE SLURRIES, WHICH WOULD RESULT IN LOWER ENERGY COSTS FOR TRANSPORTING THE PULPS BY PUMPING. TO UNDERSTAND THE BEHAVIOR OBSERVED EXPERIMENTALLY, COMPUTATIONAL SIMULATION HAS BEEN USED BY MEANS OF QUANTUM CALCULATIONS TO REPRESENT THE METASILICATE MOLECULE AND THE MOLECULAR DYNAMICS TO STUDY THE ADSORPTION OF METASILICATE ON THE HEMATITE SURFACE. IT HAS BEEN POSSIBLE TO OBTAIN THAT THE ADSORPTION IS STABLE ON THE SURFACE OF HEMATITE, WHERE INCREASING THE CONCENTRATION OF METASILICATE INCREASES ITS ADSORPTION ON THE SURFACE. THE ADSORPTION COULD BE MODELED BY THE SLIPS MODEL WHERE THERE IS A DELAY IN ADSORPTION AT LOW CONCENTRATIONS AND THEN A SATURATED VALUE IS REACHED. IT WAS FOUND THAT METASILICATE REQUIRES THE PRESENCE OF SODIUM IONS TO BE ADSORBED ON THE SURFACE BY MEANS OF A CATION BRIDGE-TYPE INTERACTION. IT IS ALSO POSSIBLE TO IDENTIFY THAT IT IS ABSORBED BY MEANS OF HYDROGEN BRIDGES, BUT TO A LESSER EXTENT THAN THE CATION BRIDGE. FINALLY, IT IS OBSERVED THAT THE PRESENCE OF METASILICATE ADSORBED ON THE SURFACE MODIFIES THE NET SURFACE CHARGE, INCREASING IT AND, THUS, GENERATING THE EFFECT OF DISPERSION OF HEMATITE PARTICLES WHICH EXPERIMENTALLY IS OBSERVED AS A DECREASE IN RHEOLOGY.
- PublicaciónIMPACT OF MAGNESIUM ON THE FLOCCULATION, SEDIMENTATION AND CONSOLIDATION OF CLAY-RICH TAILINGS IN LIME-TREATED SEAWATER(SEPARATION AND PURIFICATION TECHNOLOGY, 2023)GONZALO RENATO ANDRÉS QUEZADA ESCALONATHE SUSTAINABILITY OF THE MINING INDUSTRY IN TIMES OF CLIMATE CHANGE, ESPECIALLY IN ARID REGIONS, RESTS ON SEAWATER. HOWEVER, NOW MORE THAN EVER, IT IS NECESSARY TO OPTIMIZE PROCESSES REGARDING WATER CONSUMPTION AND INCREASE RECOVERY AND RECIRCULATION, INCLUDING WATER TRAPPED IN TAILINGS DAMS. SEAWATER ALSO OFFERS CHALLENGES, FOR EXAMPLE, THE CONDITION IN WHICH IT MUST BE USED. THIS STUDY EXAMINES THE EFFECTS OF RAW SEAWATER (SW) AND LIME-TREATED SEAWATER TO REDUCE MG CONTENT (TSW) UNDER STRONG ALKALINE CONDITIONS (PH 11) ON THE FLOCCULATION, SEDIMENTATION, AND CONSOLIDATION OF FLOCCULATED QUARTZ-KAOLIN SUSPENSIONS USING A HIGH MOLECULAR WEIGHT ANIONIC POLYACRYLAMIDE AS A FLOCCULANT. THE PRESENCE OF MAGNESIUM PRECIPITATES IN SW, MAINLY MAGNESIUM HYDROXIDE, LEADS TO SEDIMENTATION RATES OF FLOCCULATED QUARTZ-KAOLIN SUSPENSIONS CONSIDERABLY LOWER THAN IN TSW BECAUSE THE AGGREGATES IN SW ARE SMALLER THAN IN TSW, ACCORDING TO CHORD SIZE ANALYSES. THE PRECIPITATES INTERFERE IN THE FLOCCULANT-PARTICLE INTERACTION, LIMITING THE ADSORPTION OF THE FLOCCULANT AND ITS ABILITY TO FORM BRIDGES OF ANY KIND, POLYMERIC OR SALT, WITH THE TAILINGS PARTICLES. HOWEVER, MG PRECIPITATES ACT AS SHORT-RANGE AND LIMITED EXTENSION BINDERS COMPARED TO FLOCCULANTS INCREASING THE RESISTANCE OF THE AGGREGATES MUCH MORE IN SW THAN IN TSW IN PROCESSES WITHOUT AND WITH FLOCCULANT, WHETHER IT IS MEASURED AS YIELD STRESS, ELASTIC MODULI, OR COMPRESSIVE YIELD STRESS. THUS, THE NEW RESULT IS THAT MG PRECIPITATES ARE RESPONSIBLE FOR MOST OF THE RESISTANCE TO CONSOLIDATION OF QUARTZ-KAOLIN SUSPENSIONS AND, THEREFORE, SHOULD BE AVOIDED. THEREFORE, TSW SHOULD BE THE CHOICE TO FACILITATE WATER CLARIFICATION IN THICKENERS AND WATER RECOVERY FROM THE CONSOLIDATION OF DEFORMABLE TAILINGS AGGREGATES.
- PublicaciónMOLECULAR DESIGN AND SPODUMENE FLOTATION-A REVIEW(INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2024)GONZALO RENATO ANDRÉS QUEZADA ESCALONASPODUMENE FLOTATION STANDS AS THE MOST COMMONLY USED METHOD TO CONCENTRATE LITHIUM MINERALS. HOWEVER, IT FACES SIGNIFICANT CHALLENGES RELATED TO LOW COLLECTOR RECOVERIES AND SIMILARITY IN THE SURFACE CHARACTERISTICS OF THE MINERALS, WHICH MAKE THE EFFECTIVE SEPARATION OF THIS VALUABLE MINERAL DIFFICULT. FOR THIS REASON, NUMEROUS RESEARCHERS HAVE CONDUCTED STUDIES TO ADDRESS AND CONFRONT THIS PROBLEM. IN THIS WORK, AN EXHAUSTIVE BIBLIOGRAPHIC SEARCH WAS CARRIED OUT USING KEYWORDS AND SEARCH QUERIES, AND THE RESULTS WERE STRUCTURED IN THREE SECTIONS ACCORDING TO TEMPORAL, METHODOLOGICAL, AND THEMATIC CRITERIA. THE FIRST SECTION COVERS THE PERIOD FROM 1950 TO 2004, FOCUSING ON EXPERIMENTAL TESTS. THE SECOND SECTION COVERS FROM 2004 TO THE PRESENT AND FOCUSES ON FLOTATION TESTS AND MEASUREMENT ANALYSIS. SIMULTANEOUSLY, THE THIRD SECTION SPANS FROM 2011 TO THE PRESENT AND IS BASED ON MOLECULAR DYNAMICS SIMULATIONS. TOPICS COVERED INCLUDE SPODUMENE SURFACE PROPERTIES, THE INFLUENCE OF METAL IONS, PRE-TREATMENT TECHNIQUES, AND THE USE OF COLLECTORS. ULTIMATELY, MOLECULAR DYNAMICS SIMULATIONS ARE POSITIONED AS A TOOL THAT ACCURATELY REPRESENTS EXPERIMENTAL PHENOMENA. IN THIS CONTEXT, SPECIALIZED SOFTWARE SUCH AS MATERIALS STUDIO OR GROMACS PROVE TO BE RELIABLE INSTRUMENTS THAT ALLOW A DETAILED STUDY OF MINERAL SURFACES AND OTHER ELEMENTS TO BE CARRIED OUT, WHICH JUSTIFIES THEIR CONSIDERATION FOR FUTURE RESEARCH IN THIS SCIENTIFIC FIELD.
- PublicaciónOPERANDO FTIR-ATR WITH MOLECULAR DYNAMIC SIMULATIONS TO UNDERSTAND THE DIFFUSION MECHANISM OF WASTE TIRE-DERIVED PYROLYTIC OIL FOR ASPHALT SELF-HEALING(FUEL, 2023)
;LUIS ERNESTO ARTEAGA PÉREZ ;GONZALO RENATO ANDRÉS QUEZADA ESCALONA ;JOSÉ ERNESTO NORAMBUENA CONTRERASJORGE HERNÁN SAAVEDRA MOLINARECENT RESEARCH PROVES THAT PYROLYTIC OILS FROM WASTE TIRES ARE EFFECTIVE IN RESTORING THE CHEMICAL AND RHEOLOGICAL PROPERTIES OF AGED ASPHALT BINDERS. NONETHELESS, THE ROLE OF OIL-BINDER MOLECULAR INTERACTIONS AND BINDE?S AGING DEGREE ON THE DIFFUSIONAL BEHAVIOR OF THE PYRO-OILS IS STILL UNCLEAR. IN THIS STUDY, AUTHORS PROPOSE INTEGRATING OPERANDO FOURIER TRANSFORMED INFRARED SPECTROSCOPY (FTIR) MEASUREMENTS WITH MOLECULAR DYNAMICS (MD) SIMULATIONS AS A NOVEL APPROACH TO UNRAVEL THE DIFFUSION MECHANISMS OF PYRO-OILS IN ASPHALT BINDERS WITH SELF-HEALING PURPOSES. THE PRODUCED PYRO-OILS CONTAINS ALIPHATIC AND SINGLE-RING ALKYL AROMATIC COMPOUNDS AS THE MOST ABUNDANT SPECIES (CA. 80%). THE OPERANDO FTIR MEASUREMENTS WERE CORRELATED BY A FICKIAN MODEL, RESULTING IN DIFFUSION COEFFICIENTS (D0) BETWEEN 10-12 AND 10-11 M2S?1. MOREOVER, MD SIMULATIONS, WITH A MOLECULAR MODEL OF AGED ASPHALT CONTAINING BENZYLIC RINGS, SULFOXIDES, AND HYDROXYL FUNCTIONAL GROUPS, DEMONSTRATED THAT INTERACTIONS OF FUNCTIONAL GROUPS IN THE PYRO-OIL WITH THE BINDER, HINDER THE DIFFUSION BEHAVIOR OF THE PYRO-OIL. THE D0 ESTIMATED FROM THE MD SIMULATIONS AGREED WITH THOSE CALCULATED FROM EXPERIMENTAL DATA AND PREVIOUS REPORTS FOR PETRO- AND BIO-DERIVED REJUVENATORS. THE PREDICTIVE PERFORMANCE OF THE MD SIMULATIONS DEVELOPED IN THIS STUDY CONFIRMS TO DESIGN OF MORE RESILIENT SELF-HEALING ASPHALT BINDERS USING A BOTTOM-UP STRATEGY. - PublicaciónPHOSPHATE AGGREGATION, DIFFUSION, AND ADSORPTION ON KAOLINITE IN SALINE SOLUTIONS BY MOLECULAR DYNAMICS SIMULATION(APPLIED CLAY SCIENCE, 2023)GONZALO RENATO ANDRÉS QUEZADA ESCALONALARGE AMOUNTS OF PHOSPHATES ARE REQUIRED FOR THE SURVIVAL OF CELLS. HOWEVER, UNDESIRABLE ALGAE OVERGROWTH REQUIRES PHOSPHORUS LEVELS TO BE KEPT UNDER CONTROL. FOR LARGE BODIES OF WATER, COST-EFFECTIVE AND ECOSYSTEMFRIENDLY WAYS TO EXPORT PHOSPHATE ARE NEEDED. THE USE OF CLAYS APPEARS TO BE THE MOST PROMISING METHOD IN SEAWATER. HOWEVER, FOR A BROADER APPLICATION, THE MECHANISMS OF PHOSPHATE ADSORPTION ON KAOLINITE, THE CONDITIONS FOR EFFECTIVE FLOCCULATION, AND THE IMPACT OF SALT MUST FIRST BE ADDRESSED. IN THIS STUDY, MOLECULAR DYNAMICS SIMULATIONS ARE USED TO DETERMINE THE ADSORPTION AND ANCHORING MECHANISMS OF TWO SPECIES OF PHOSPHATES THAT PREDOMINATE AT NEUTRAL PH, THE DIHYDROGEN PHOSPHATE ION H2PO4 ? AND THE HYDROGEN PHOSPHATE ION HPO4 2? , IN A 1:1 RATIO, ON EACH OF THE THREE KAOLINITE PRINCIPAL PLANES, THE BASAL SURFACES, OCTAHEDRAL GIBBSITE (001) AND TETRAHEDRAL SILOXANE (001), AND THE EDGE SITES (010), IN AQUEOUS NACL AT A CONCENTRATION OF 0.6 M TO MIMIC SEAWATER. PHOSPHATE AGGREGATION IS ENHANCED BY NA BRIDGES, ALTHOUGH AT VERY HIGH CONCENTRATIONS, THE NUMBER OF AGGREGATES AND THE SIZE OF THE LARGEST CLUSTER DECREASE. CALCULATED DIFFUSION COEFFICIENTS FOR BOTH PHOSPHATE SPECIES DROP SHARPLY IN HYPERSALINE SOLUTIONS, ALTHOUGH THE DECAY RATE IS HIGHER FOR THE HPO4 2? SPECIES. DIFFUSION RESULTS ARE IN CLOSE AGREEMENT WITH EXPERIMENTAL DATA. PHOSPHATE ADSORPTION ON KAOLINITE OCCURS IN CLUSTERS. THE HYDROPHILIC SURFACE (001) ADSORBS INCREASING AMOUNTS OF EACH OF THE PHOSPHATE SPECIES AS THE SALT CONCENTRATION INCREASES, MORE HPO42? THAN H2PO4? . THE HYDROPHOBIC (001) SURFACE REMAINS NON-REACTIVE TO ANY SPECIES. THE HYDROPHILIC (010) EDGE SURFACE INCREASES ADSORPTION OF H2PO4? AND DRASTICALLY DECREASES THAT OF HPO42? AS SALT CONCENTRATION INCREASES. BIDENTATE ADSORPTION OF HPO42? ON THE MUCH ROUGHER EDGE SURFACE, EVEN IF SATURATED WITH ADSORBED NA IONS, IS STERICALLY IMPEDED. THE DOMINANT ADSORPTION MECHANISM IS THROUGH CATIONIC BRIDGES ON.....
- PublicaciónUNDERSTANDING THE BEHAVIOR OF SODIUM POLYACRYLATE IN SUSPENSIONS OF SILICA AND MONOVALENT SALTS(Polymers, 2023)
;FRANCISCO JAVIER RETAMAL SOTOGONZALO RENATO ANDRÉS QUEZADA ESCALONATHIS STUDY INVESTIGATED THE INTERACTION OF MONOVALENT CATIONS WITH DIFFERENT SIZES ON QUARTZ SURFACES AND THE RHEOLOGICAL IMPACT THAT THIS CAUSES IN CONCENTRATED SUSPENSIONS WHEN SUBJECTED TO THE ACTION OF A RHEOLOGICAL MODIFIER, IN THIS CASE, SODIUM POLYACRYLATE (NAPA). YIELD STRESS WAS DETERMINED USING A RHEOMETER WITH A VANE-IN-CUP CONFIGURATION TO ESTABLISH THE RELATIONSHIP BETWEEN SHEAR STRESS AND STRAIN. EXPERIMENTS WERE CARRIED OUT IN LICL, NACL, KCL, AND CSCL SOLUTIONS. THE RESULTS SHOW THAT THE YIELD STRESS INCREASES FOLLOWING THE ORDER LI < NA < K < CS IN THE ABSENCE OF PAA. HOWEVER, THE ADDITION OF NAPA SIGNIFICANTLY REDUCED THE YIELD STRESS IN ALL CASES. THIS REDUCTION WAS MORE NOTICEABLE IN THE LICL AND NACL SOLUTIONS THAN IN THE KCL AND CSCL SOLUTIONS, SUGGESTING A MORE PRONOUNCED EFFECT OF PA IN MAKER SALTS. WE CONDUCTED MOLECULAR DYNAMICS SIMULATIONS TO UNDERSTAND HOW PA INTERACTS WITH DISSOLVED SALTS ON THE QUARTZ SURFACE. OUR RESULTS SHOWED THAT LI HAD THE HIGHEST ADSORPTION, FOLLOWED BY NA, K, AND CS. AS THE SALT CONCENTRATION INCREASED, SO DID THE ADSORPTION. WE VALIDATED THESE SIMULATION RESULTS WITH RHEOLOGICAL EXPERIMENTS, WHICH HELPED US UNDERSTAND THE OBSERVED DIFFERENCES. THE MOLECULAR INTERACTIONS INDICATE THAT, IN THE LITHIUM SYSTEM, CATIONIC BRIDGES AND THE SYNERGY BETWEEN HYDROGEN BRIDGES AND HYDROPHOBIC BRIDGES PREDOMINATE MAINLY. THIS TENDENCY DECREASES AS THE TYPE OF CATION IS CHANGED DUE TO THE DECREASE IN THE ELECTRICAL DENSITY OF THE CATION IN THE FOLLOWING ORDER: LI < NA < K < CS. THIS REDUCES BRIDGING WITH THE QUARTZ SURFACE AND, THEREFORE, DIRECTLY IMPACTS THE SYSTEM?S RHEOLOGICAL PROPERTIES.