Zobrazeno 1 - 10
of 49
pro vyhledávání: '"Johannes G. E. M. Fraaije"'
Publikováno v:
Journal of Chemical Theory and Computation
We introduce a model for the calculation of diffusion coefficients using dissipative particle dynamics coarse-grained molecular simulations. We validate the model on experimental diffusion data of small organics and drug-like molecules in water. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9dfd4a04e7b174f08996bc336aa8a58c
https://doi.org/10.1021/acs.jctc.7b01093
https://doi.org/10.1021/acs.jctc.7b01093
Publikováno v:
Polymer. 107:147-153
We present a modification to the recently developed Pair Configuration to Molecular Activity Coefficient (PAC-MAC) method in order to obtain miscibility properties of multicomponent mixtures containing polymers. PAC-MAC is a force field based quasi-c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aebcb10d26c792317418d0f268e28868
https://doi.org/10.1016/j.polymer.2016.11.024
https://doi.org/10.1016/j.polymer.2016.11.024
Publikováno v:
Journal of Chemical & Engineering Data. 61:3989-3997
We present a comprehensive evaluation of the recently developed pair configuration to molecular activity coefficient (PAC–MAC) method. PAC–MAC is a force-field-based quasichemical method for rapid calculation of binary phase diagrams. The accurac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::072041a0ae34da76eb01083dcaf1976b
https://doi.org/10.1021/acs.jced.6b00474
https://doi.org/10.1021/acs.jced.6b00474
Publikováno v:
Journal of Chemical Theory and Computation
We have calculated the excess free energy of mixing of 1053 binary mixtures with the OPLS-AA force field using two different methods: thermodynamic integration (TI) of molecular dynamics simulations and the Pair Configuration to Molecular Activity Co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1445052ad78b11846a5d1b9f4174f24e
https://pubmed.ncbi.nlm.nih.gov/28418655
https://pubmed.ncbi.nlm.nih.gov/28418655
Autor:
Karol M. Langner, Roy Shenhar, G. J. Agur Sevink, Meirav Ben-Lulu, Elina Ploshnik, Johannes G. E. M. Fraaije, Axel H. E. Müller, Amit Halevi
Publikováno v:
Advanced Functional Materials. 23:4215-4226
Tailoring the size and surface chemistry of nanoparticles allows one to control their position in a block copolymer, but this is usually limited to one-dimensional distribution across domains. Here, the hierarchical assembly of poly(ethylene oxide)-s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76745071b99245278979de16dcd78cf9
https://doi.org/10.1002/adfm.201300091
https://doi.org/10.1002/adfm.201300091
Autor:
Kunj Tandon, Marten Adriaan Buijse, Shekhar Jain, Johannes G. E. M. Fraaije, Jan-Willem Handgraaf
Publikováno v:
Langmuir. 29:2136-2151
We discuss the application of Helfrich's surface torque density concept to microemulsion design and analysis from three different angles: (i) from the point of view of coarse-grained molecular simulations, using Dissipative Particle Dynamics, includi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d60706f902842988a3430376ac77ace
https://doi.org/10.1021/la304505u
https://doi.org/10.1021/la304505u
Autor:
Nate E. Schultz, Zhong Chen, Jan-Willem Handgraaf, Johannes G. E. M. Fraaije, Richard B. Ross, Shyamal K. Nath, Rubèn Serral Gracià, Shih-Hung Chou
Publikováno v:
Macromolecules. 44:1053-1061
We present a multiscale modeling protocol to generate realistic amorphous polymer surfaces. Our computational approach consists of several steps having different levels of molecular detail. Initially, we generate a course-grained polymer surface that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2ad83522fa58706afa37082fb459490b
https://doi.org/10.1021/ma1022567
https://doi.org/10.1021/ma1022567
Publikováno v:
Macromolecular Theory and Simulations. 20:133-145
DDFT is applied to phase formation in homopolymer/copolymer blends in which the copolymer is extremely disperse with a uniform chemical composition distribution. Such systems develop a core/shell structure with a thick interface. This study is motiva
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8ed855988e1226761368e1f561cfc1e
https://doi.org/10.1002/mats.201000056
https://doi.org/10.1002/mats.201000056
Autor:
Paola Posocco, DJ Voorn, Maurizio Fermeglia, Jan-Willem Handgraaf, Radovan Toth, Sabrina Pricl, Johannes G. E. M. Fraaije
Publikováno v:
Macromolecules. 42:8260-8270
This work presents a multiscale computational approach to probe the behavior of polymer/clay nanocomposites based on poly(ethylene oxide) (PEO)/montmorillonite (MMT) as obtained from water intercalation. In details, our modeling recipe is based on fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::876c5e1c85253a1b79c4665e434c3d79
https://doi.org/10.1021/ma901584w
https://doi.org/10.1021/ma901584w
Autor:
Paola Posocco, Johannes G. E. M. Fraaije, Maurizio Fermeglia, Sabrina Pricl, Jan-Willem Handgraaf, Giulio Scocchi
Publikováno v:
Chemistry - A European Journal. 15:7586-7592
We present an innovative, multiscale computational approach to probe the behaviour of polymer-clay nanocomposites (PCNs). Our modeling recipe is based on 1) quantum/force-field-based atomistic simulation to derive interaction energies among all syste
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::85e8220147eecf492cc36e80e97ebd4e
https://doi.org/10.1002/chem.200900995
https://doi.org/10.1002/chem.200900995