A5010208432- Nuclear physics research studies
- Nuclear Physics and Applications
- Nuclear reactor physics and engineering
- Photopolymerization techniques and applications
- Lignin and Wood Chemistry
- Advanced Cellulose Research Studies
- Advanced Polymer Synthesis and Characterization
- Photochromic and Fluorescence Chemistry
- biodegradable polymer synthesis and properties
- Polymer crystallization and properties
- Advanced Chemical Physics Studies
- Synthesis and properties of polymers
- Fermentation and Sensory Analysis
- Atomic and Molecular Physics
- Graphite, nuclear technology, radiation studies
- Biofuel production and bioconversion
- Photochemistry and Electron Transfer Studies
- Plant Gene Expression Analysis
- Radioactive Decay and Measurement Techniques
- Phosphorus compounds and reactions
- Radioactive contamination and transfer
- Subcritical and Supercritical Water Processes
- Chemical Thermodynamics and Molecular Structure
- Occupational Health and Safety in Workplaces
- Chemical Reactions and Mechanisms
Universidade Federal do Rio de Janeiro
2015-2024
University of Havana
1998-2013
Instituto de Investigaciones Avícolas
2004
Ruhr University Bochum
1977-1978
U.S. National Science Foundation
1975
FZI Research Center for Information Technology
1973
University of Bonn
1971
This study focuses on the estimation and validation of some interaction parameters Consistent Valence Force-Field (CVFF), which are required for calculation thermodynamic transport properties oxaliplatin (a colorectal anticancer drug) in poly(lactic-co-glycolic) acids (PLGAs) matrices. Our methodology to validate PLGAs consisted glass transition temperature correlations between structural as: fractional free volume, polymer density, cohesive energy density using Molecular dynamic...
The hydrogen bonding network analysis of softwood lignin is relevant to designing novel technologies overcome the recalcitrance plant biomass in industrial deconstruction and manufacturing lignin-based carbon fibers. In this work, we examine, by atomistic simulations, guaiacyl-rich guaiacyl-type over a wide range temperatures. We determine formation stable water-bridged dimeric complexes interaction phenolic aliphatic hydroxyl groups π–π stacking between phenol rings, causing slow dynamic...
The hydrogen bonds and π-stacking interactions cling together syringyl guaiacyl subunits, promoting the formation of stable water-bridged dimeric complexes in S–G S-lignins.
Front Cover: Cellulose amorphous-paracrystalline structures of 36-chains with 4-10 glucose units per chain are obtained, and their thermophysical properties (glass-transition, expansion, compressibility, heat capacity) at different temperatures investigated by Molecular Dynamics using the fluctuation method CHARMM36 force field. The findings relevant for transformation processes crystalline native cellulose into partially or entirely amorphous structures. This is reported Jurgen L. Bregado,...
Abstract For the engineering and process design of chemical pharmaceutical plants, knowledge thermophysical properties is essential. Here, glass transition temperature ( T g ), curves heat capacity C p isotropic thermal expansion (∝ isothermal compressibility (β ) are computed for amorphous/paracrystalline (Am‐Par) structures cellulose over a wide range (380–680 K) using molecular dynamics with CHARMM36 (C36) force field (FF). The fluctuation method under NPT ensemble used to calculate , ∝ β...
Abstract Mathematical modeling of the thermopolymerization FM and CMFMA was carried out using a cross‐linked kinetic model proposed for photo‐initiated polymerization acryl‐furanic compounds. In this model, photochemical initiation step substituted by thermal one it assumed that constant radical termination time‐dependent, which allowed gel effect (Trommsdorff) at high monomer conversion to be simulated. Optimization all constants achieved results simulation suitably fitted experimental data...
Abstract Summary: Experimental data for the photopolymerization of furfuryl acrylate (FA) conformed satisfactorily to kinetics model proposed methacrylate (FM). This allowed kinetic constants basic steps studied mechanism, namely propagation, degradative transfer, re‐initiation and cross‐termination, be determined. The calculated values these were in agreement with chemical nature FA. For each constants, confidence intervals determined, statistical dependence between some them was analyzed...
The formation kinetics and structure of three-dimensional networks in free radical polymerization FM thermally initiated at high temperature are studied by analysis zero first-order moments molecular size distribution primary chains (MSDPC) the networks. Zero-order moment values MSDPC reveal that system elapses as a living polymerization. Also, means these ones MSDPC, sigmoidal shape kinetic curves can be explained. On other hand, results average crosslink density obtained using suggest this...
Abstract A reactivity study of the most important elementary steps (propagation, intermolecular degradative transfer, and re‐initiation) in free‐radical polymerization acrylfuranic systems, furfuryl acrylate (FA), methacrylate (FM), using frontier molecular orbital theory is described. qualitative explanation trends these for both systems given based on absolute values SOMO/HOMO gap. The small difference between k p FA FM compared to that found MA MMA ( ${{k_{{\rm p}}^{{\rm (FA)}} }...
Cover: Analysis of moments molecular size distribution primary chains (MSDPC) during the free radical thermopolymerization FM allows a deeper insight into kinetic processes ocurring in network formation. Zero ([A], [F] and [P]) first order ([Pa], [Pf] [Pr]) MSDPC enable characterization network's 3D structure. Further details can be found article by J. Lange,* A. E. Lozano, I. García-Yoldi on page 241.