Meet us at the Petrophase 2010 meeting.

We will present the following poster:

P3-95: Multiscale modeling of industrial emulsions: fundamentals and applications of
random chemistry in asphaltene dispersions

Authors: Johannes G.E. M. Fraaije, Jan-Willem Handgraaf, Simon McGrother,
and Shyamal Nath

Session Info: Poster Session 3, Wednesday 16 June 12:00 AM - 2:30 PM.

Meet us at the Nanotech conference and exhibition 2010

We will present one invited lecture during the meeting:

Multiscale Modeling of Industrial Emulsions: Fundamentals of Random Chemistry in Polyeolefin Blends and Crude Oil Dispersions (invited presentation)

J.G.E.M. Fraaije, J.-W. Handgraaf, S. McGrother, S. Nath, J. Groenewold

Keywords: multi-scale modeling, industrial emulsions, polyeolefin blends, crude oil dispersions

Abstract:
Emulsions are at the heart of many a soft material of practical industrial interest; one finds them in such frivolous systems as ice-creams, but also in food and cosmetics and, as we discuss here, in high performance plastics and crude oils. What is the same in all these systems is the enormous diversity in chemical signatures of the constituent chemicals. Such ?random chemistry? is commonly overlooked in simulation and modeling, due to the seemingly impenetrable complexity, but the inevitable randomness has very serious consequences for morphology and stability, foremost the formation of compound core-shell structures in which layers of molecules produce, what could best be described as, ?gradient droplets?. We have studied such behaviors for two materials of industrial relevance: reactor blends of Poly Ethylene and Poly Propylene and asphaltene emulsions in crude oils. By way of multiscale modeling, including scales from molecular to mesoscopic, we discovered a common thermodynamic footing of these very different systems, that may be of interest to many more industrial emulsions. In particular, the analysis suggest that core-shell structures should be the rule, not the exception, with in-droplet phase separation into a at least a few phases. Conditions apply where the core shell structures are spherically symmetric, or of broken symmetry wit buds and lens formation. The new insight immediately leads to alternative rational design strategies for emulsion modifiers, that are meant to stabilize or inversely break the emulsion systems. All simulations are with the novel CULGI (Chemistry Unified Language Interface) scripted software library, that was designed especially for industrial multiscale modeling. The Culgi consortium is sponsored by a number of companies and EU projects, including Nanomodel (Nanocomposites) and Selfmem (Membranes).

Session Info: Tuesday June 22, 1.30 PM, Multiscale Modeling and Property Prediction for Nanostructured Materials, Room 209 B.

Johannes Fraaije, Wang Ruixin, Yang Yang

Location: Xi'an (China)

Date: May 7th, 2010

The seminar discusses the principles of multiscale modeling, including molecular, mesoscopic and statistical analysis. Applications are extensive and will include drug delivery systems, nanocomposites and crude oil (asphaltenes). Seminar is concluded by demonstration of the graphical interface, and forum discussion.

The seminar is moderated by Hongcam Ltd and Culgi China Office (in Chinese). The seminar is in English, but discussions will be mostly in Mandarin.

For more information, please go to http://www.hongcam.com.cn

We will give one presentation during the meeting:

Application of The Culgi Library in the Chemical Industry
Jan-Willem Handgraaf, Ruben Serral Garcia, Shyamal K. Nath and Johannes G.E.M. Fraaije
Tuesday, May 18, 10.40 AM.
Conference Hall  Session 2. second part (Nanocomposites & Processing)

We will be presenting four lectures during the conference:

61 - Multiscale model for interfacial heterodispersity in crude oil dispersions
Authors: Simon McGrother, Shyamal K. Nath, and Johannes G.E.M. Fraaije
Division: PETR: Division of Petroleum Chemistry Date/Time: Tuesday, March 23, 2010 - 01:35 PM
Session Info: Chemistry of Petroleum and Emerging Technologies (01:30 PM - 04:45 PM)

Crude oils invariably contain a wide distribution of chemical compounds. When dispersed in a brine for exploration, recovery or transport, such emulsion will have to be stabilized by some surfactant / polymer mix; that may also be variable depending on the crude oil composition. We report on a novel class of scripted multiscale models, embedded in the Culgi framework (Chemistry Unified Lanuage Interface), that encompass both molecular and mesoscopic approaches. In particular, we discovered that emulsion surfaces are best described as a thick layer of heterodisperse crude oil components. We discuss the interfacial thermodynamics, with focus on emulsions derived from Canadian tar sands, and speculate on conditions for improving emulsification processes. Culgi is sponsored by an international consortium, including petrochemical industries and EU projects.

358 - Chemistry unified language interface for scripting multiscale modeling
Authors: Simon McGrother, Shyamal K. Nath, and Johannes G.E.M. Fraaije
Division: COMP: Division of Computers in Chemistry
Date/Time: Wednesday, March 24, 2010 - 01:30 PM
Session Info: Molecular Mechanics (01:30 PM - 05:45 PM)
Location: The Moscone Center

The Chemistry Unified language Interface (CULGI) is a C++ library for soft materials multiscale modeling, ranging from molecular to mesoscopic and materials informatics. Culgi is sponsored by an international industrial consortium and several large EU projects (Multimatdesign, Nanomodel and Selfmem) and the Dutch Space Agency. The library is organized as a 'computer game', where a user can manipulate individual chemical objects, either through manual interaction via a script or by some physical interaction model. Scripts can be written in Tcl or Python, or a specialized subset in simplified Culgi script. A special consideration that requires considerable investigation is the narrow path between writing a library for experts only, or a scripting interface than can be used by non-experts as well, similar to existing Graphical User Interfaces. We discuss the logic of Culgi, and present some applications from customizability in petroleum engineering, engineering plastics and surfactants design.

1 - Principles of stochastic quasi-Newton dynamics and applications in soft materials multiscale modeling
Authors: Johannes G.E.M. Fraaije and Agur Sevink
Division: COMP: Division of Computers in Chemistry
Date/Time: Sunday, March 21, 2010 - 08:30 AM
Session Info: Advances in Conformational Sampling (08:30 AM - 12:15 PM)
Location: The Moscone Center

We report a Stochastic Quasi-Newton (S-QN) method for sampling energy potential hypersurfaces in soft materials (CULGI). In the heart of the theory is a compound mobility matrix that responds to a landscape by a memory function, derived from QN theory. Our approach is a real-space generalization of Fourier acceleration algorithms that use filtering for the separation of different length and time scales. Applications of S-QN are ambitious, and include structure optimization, analysis of correlations and automated multiscale modeling. We report on the mathematical fundamentals of the method, the comparison with regular (L-)BFGS and force-biased Monte Carlo, and discuss applications to real-life problems in surfactant assembly, polymer conformation sampling and coarse-grained protein folding. A conspicuous property of the method is that slow modes and fast modes evolve equally fast, in principle. The Culgi consortium is sponsored by international industry and several EU projects (Multimatdesign, Nanomodel and Selfmem).

2 -Scripted multiscale modeling of heterodisperse industrial surfactants and amphiphilic polymers
Authors: Simon McGrother, Shyamal K. Nath, and Johannes G.E.M. Fraaije
Division: COLL: Division of Colloid and Surface Chemistry
Date/Time: Sunday, March 21, 2010 - 09:20 AM
Session Info: Surfactants and Amphiphilic Polymers: Fundamentals and Applications (09:00 AM - 12:00 PM)
Location: The Moscone Center

Industrial surfactants and polymers more than often have one property in common: the molecular distributions are extremely heterodisperse. In a real-life synthetic surfactant application one may easily find O(100) different molecule types; in random polymer melts, such number goes into many orders more, and likewise in crude oil dispersions. Modeling such complex mixtures puts extreme demands to theory and software, yet is very practical and useful. We report on a new scripting approach in the Culgi framework (Chemistry Unified Language Interface), where individual molecular topologies are assigned atomtypes automatically in molecular modelling, then mapped to a coarse grained model and further to self-assembly. The principle of the method is discussed, with special attention to automation. How far can one go? Some examples in detergents modeling and polyolefin blending are used as illustration. The Culgi consortium is sponsored by international industry and several large EU projects (Multimatdesign, Nanomodel, and Selfmem).

You might also be interested in the following presentation:

248 - Effect of cellulose surface orientation on contaminant adhesion studied by molecular dynamics simulation
Authors: Mir A Quddus, Orlando J. Rojas, and Melissa A. Pasquinelli.
Division: CELL: Division of Cellulose and Renewable Materials
Date/Time: Wednesday, March 24, 2010 - 09:30 AM
Session Info: Solvent Interactions with Cellulose (08:25 AM - 12:15 PM)
Location: Hilton San Francisco Union Square

Changes in the surface chemistry of cellulose could affect the adhesion of contaminants such as oils. We investigated the adhesion of a simple hydrophobic contaminant on different orientations of a crystalline cellulose surface in the presence of water with molecular dynamics (MD) simulations. Formamide is our initial representative contaminant since it has a hydrophilic amide group as well as a hydrophobic methyl group, the important features of most of the common oily contaminants (e.g. oleic acid). Results suggest that the 100 surface is more hydrophobic compared to the 001 surface; by changing the crystal orientation from 100 to 001, the number of oxygen atoms decreases by 66%, which impacts the surface energy and hydrophilicity. Formamide prefers to be hydrated rather than interact with either cellulose crystal surface. A comparison to other contaminants will be discussed; for instance, a hydrophobic contaminant with an anionic charge reveals other aspects of surface contamination.

Please visit the booth #332 (SCM) in the exhibition hall if you are interested in what our software can do for you.

Date: Thursday February 4^th 2010
Time: 11.00 Central European Time (CET)
Duration: 1 hour
Free of charge

Culgi's modeling software is a multiscale suite of tools for the study of soft matter. An array of modeling technologies, integrated via a flexible and robust scripting interface, allows you to address real-world research issues at a variety of length and time scales.

The seminar will provide you with an overview of the functionality of Culgi version 4.0. A few slides will be used to describe the core functionality and the latest developments and  a short demonstration of the software will be given. There will be plenty of time for Q&A.

Attendees will be eligible for special end-of-year pricing. Details to follow.

To attend you will need Internet access and a telephone.

To attend please reply to the invitiation email, or register here (please state in the subject line "Webinar"). Web and phone details will be sent to you when you have registered.

Ruben Serral Gracia and Joanne Klein Wolterink.

Date: Monday December 7^th 2009
Time: 13.30 Central European Time (CET)
Duration: 1 hour
Free of charge

Culgi's modeling software is a multiscale suite of tools for the study of soft matter. An array of modeling technologies, integrated via a flexible and robust scripting interface, allows you to address real-world research issues at a variety of length and time scales.

The seminar will provide you with an overview of the functionality of Culgi version 4.0. A few slides will be used to describe the core functionality and the latest developments and  a short demonstration of the software will be given. There will be plenty of time for Q&A.

Attendees will be eligible for special end-of-year pricing. Details to follow.

To attend you will need Internet access and a telephone.

To attend please reply to the invitiation email, or register here (please state in the subject line "Webinar"). Web and phone details will be sent to you when you have registered.

Simon McGrother (Product Marketing Manager) and Joanne Klein Wolterink (Application Scientist).

Date: Tuesday November 17^th 2009
Time: 11:00 Eastern Time (ET)
Duration: 1 hour
Free of charge

Culgi's modeling software is a multiscale suite of tools for the study of soft matter. An array of modeling technologies, integrated via a flexible and robust scripting interface, allows you to address real-world research issues at a variety of length and time scales.

The seminar will provide you with an overview of the functionality of Culgi version 4.0. A few slides will be used to describe the core functionality and the latest developments and  a short demonstration of the software will be given. There will be plenty of time for Q&A.

Attendees will be eligible for special end-of-year pricing. Details to follow.

To attend you will need Internet access and a telephone.

To attend please reply to the invitiation email, or register here (please state in the subject line "Webinar"). Web and phone details will be sent to you when you have registered.

Simon McGrother (Product Marketing Manager) and Joanne Klein Wolterink (Application Scientist).

We will be presentig a lecture at this conference:

 "A Mulitscale Simulation Approach to Issues in Drug Delivery "

Simon McGrother and Johannes G.E.M. Fraaije

DAY & TIME OF PRESENTATION: Thursday, November 12, 2009: 12:30 PM - 12:48 PM
LOCATION: Jackson C (Gaylord Opryland Hotel)

Another presenation that  will show results obtained with the Culgi software is given in the same session at 2.18 PM:

 "On the DPD Parameter Estimation From Atomistic / Quantum Mechanics Information"

Maurizio Fermeglia, Paola Posocco, Sabrina Pricl, Johannes G.E.M. Fraaije, Jan-Willem Handgraaf, Peter Deglmann, Vandana Kurkal-Siebert and Horst Weiss

Seminar covering:

Culgi Multiscale Modelling Platform

Applications in Polymer and Colloid Modelling

Applications in Specialty Chemicals and Drug Delivery

Theory of Chemical Multiscale Modelling

For more information see  Ryoka (in Japanese)