Chemistry Unified Language Interface

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Culgi is an international company that is dedicated to providing industry with modelling tools for the rational design of formulations, comprising polymers, colloids, surfactants and actives.

Our focus is the molecular engineering of structured materials.

Culgi employs computational scientists, physical chemists, and software engineers. We develop and distribute the Culgi multiscale modelling library, and offer scientific support and consulting through an international network of application scientists, with offices in the USA, Europe, and China.

Computer modelling is a valuable tool for efficient formulation development in such diverse industries as chemicals, petroleum, pharmaceuticals, automotive, aerospace, and home & personal care. Integrating modelling activities into the R&D process increases the rate at which new products can be brought to market.

Check out the Products page for a survey of focus areas, models and applications.

We have identified different focus areas of applications, that each correspond with relevant categories in our current industrial user base:

Commodity polymer composites. Successful modeling in commodity polymer composites is all about processing: how can one, cost effectively, modify existing processes to improve materials properties. Such properties can be varied, and range from optical effects (such as translucency), to mechanics (stiffness, ductility,...). In this focus area, we apply new concepts in continuum engineering mechanics on a (sub-)micron scale, for example to calculate the inhomogeneous polymer distribution in interfaces, or the dynamical mechanical response of a polymer blend, with full 3D resolution of structures.

Electronic Materials. In the last few years, the electronics industry has come to realize that directed molecular organization on surfaces, may be a cost-effective way forward, in a quest to make ever smaller structures. In this focus area, one materials property stands out above all: all tiny structures should be perfect, on a massive scale. Our modeling implies an application of molecular engineering thermodynamics, that can generate molecular organization fast en reliably, on a time and length scale that is one-on-one matching with experiment.

Surfactants behavior. This is a vast application area, that includes as important sub-set emulsions. Specific targets for modeling are extending Quantitative Structure Activity Relation methods, with an array of advanced particle based molecular simulations. Typical material properties of interest to industry are long term shelf stability, and wettability. One application stands out: that of prediction of micro-emulsification behaviors, of given mixtures of oils, actives, polymers, surfactants and aqueous phase salt strength and pH. Such microemulsions are used in agrochemicals dispersion, drug delivery and chemically enhanced oil recovery.

Detergency. The home care industry is huge: we use detergents in every household on a daily basis. Industrial research concentrates on two improvements of current detergents: renewable resources and lower energy costs, while keeping washing activity at least at base line level. Using renewable resources, invariable implies using feedstock form biological source, that, in turn, implies, a limited set of possible chemical modifications, and at the same time an enormous diversity in chemical compositions - sometimes even within one sample. Lower energy means: detergents should be effective at low temperatures. These two current developments are reflected in an exploding patent literature, and likewise, a exploding effort in experimental (high)throughput screening, to find such new detergents. In this case, Culgi platform is used to great advantage, by a suit of methods. A particularly successful approach is the rapid calculation of interfacial activity of a given set of polymers/surfactants, on a given fabric, the calculation of desired property thereof (such as dilutability), and deploying such tool to end-users in laboratories; here, the method of choice is fast molecular engineering thermodynamics, in combination with a database approach.

Adhesive networks. Such networks find wide spread usage, in applications such as contact lenses, dental care glues, industrial adhesives and armor protection. What is typical for such material is that it is made in situ, usually in the context of the final product. In this case, the final property depends on quite a narrow range of factors: the monomeric composition, presence/evaporation of solvent and potentially added hard particles. Here, the method of choice is a combination of reactive fine-grained and coarse-grained molecular simulation methods. For example, given a monomer feed, one calculates the topology of the resulting network, mechanical properties, and shrinkage. As in the other focus areas, speed of property prediction is of utmost importance, since experimentally optimal conditions are usually found in some sort of screening approach, with return times measured in hours. Hence, we have adapted traditional particle simulations, with so-called mapping techniques, that allow both for fast network generation (in the computer)( coarse-grained), and accurate property prediction (fine-grained).

Drug delivery. More than one-third of modern drugs are badly soluble in water: this can be no surprise, since those new drugs are thought to be active, or designed to be active in some apolar bio-interface (from protein or bilayer). Hence, traditional formulations, that are almost always optimized for water-soluble compounds, may not work as well, or not at all. In this case, our technology is used for finding and screening alternatives, such as delivery through injectables such as liposomes, or emulsions, or other self-assembly structures, or even through properly designed new oral agents, such as modified tablets. In a typical scenario, drug molecules, surfactants, and polymers, are converted to fundamental interactions by a fragmentation technique, and then modeled using an adaptation of molecular engineering thermodynamics. Again, as before, speed of calculation is a very important factor in a successful property prediction: with formulation tests that take a day or so. Likewise, the modeling is on the same level. A very important property is that of thermodynamic stability: whether the formulation will phase separate, in processing or uptake.

General materials modeling. Culgi platform is in heart a general purpose modeling platform, that can be tailor-made to new applications though writing scripts. We have encountered and tackled successfully many more diverse applications than the focus areas listed above. We have made models for fuel cell membranes, industrial fibers, colloidal solutions, polymer surfaces, cosmetics gels, engineering plastics, bitumen, hair-conditioners and shampoo, ... Sometimes our scripts are used in a more generic way for intermediate models, for example to calculate age-old formulation descriptors, such as Hansen solubility parameters, HLB numbers, or Fowkes' surface energy components. In all cases, although the underlying algorithms and applications are very diverse, the common denominator is a powerful Culgi script: we call this Unity through Diversity.

Publications

We operate in different ways, depending on the customer.

In case of companies with previously small or absent modeling activity, we typically do contract research, or provide tailor-made end-user solutions directly to business units. An example could be to make a model for a specific drug delivery system, or a microscopic distillation unit.

With companies that have 1-2 persons in computational chemistry, we typically work together with the computational chemist(s), to adapt workflows and provide solutions, specific to that industrial sector. An example could be providing re-usable workflows for a problem in polymer composites, or a surface problem in electronic materials.

Some companies have larger modeling groups, sometimes even encompassing computational chemistry and engineering thermodynamics in one department, or in departments working closely together. In this case, our workflows are fully deployed by the partnering company, and we assist in developing new types of solutions for potentially customer business units. Examples are many, and include providing technology for workflows as end-user tools (in experimental laboratories), helping in establishing in-house databases, or assisting in adapting the platform to complex client-server relations.

In all cases, we adapt our modus of operation to the typical way a company is organized.

Likewise, our licensing is always tailor-made. A typical license could include a few months of scientific and technical support; and could also include extensive training.

We have been in contact with, and assisted tens of companies from EU, USA and Asia. We understand how you work, and we do understand the importance of human relations: we work from professional to professional.

For more information, please fill in the form under 'Contact'.

Resellers:

For China (including Taiwan), please contact Hongcam Ltd:
http://www.hongcam.com.cn

For Japan, please contact Ryoka Systems Inc:
http://www.rsi.co.jp/science/science.html

Chemistry Unified Language Interface

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